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1266364-46-8 | 1H-Pyrrole-3-carboxylic acid, 1-(1,1-dimethylethyl)-
CAS No: 1266364-46-8 Catalog No: AG000T0J MDL No:MFCD18447665
Product Description
Catalog Number:
AG000T0J
Chemical Name:
1H-Pyrrole-3-carboxylic acid, 1-(1,1-dimethylethyl)-
CAS Number:
1266364-46-8
Molecular Formula:
C9H13NO2
Molecular Weight:
167.2050
MDL Number:
MFCD18447665
IUPAC Name:
1-tert-butylpyrrole-3-carboxylic acid
InChI:
InChI=1S/C9H13NO2/c1-9(2,3)10-5-4-7(6-10)8(11)12/h4-6H,1-3H3,(H,11,12)
InChI Key:
KGTRRTBGDRLPPF-UHFFFAOYSA-N
SMILES:
OC(=O)c1ccn(c1)C(C)(C)C
Properties
Complexity:
184
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
167.095g/mol
Formal Charge:
0
Heavy Atom Count:
12
Hydrogen Bond Acceptor Count:
2
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
167.208g/mol
Monoisotopic Mass:
167.095g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
42.2A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.1
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