2-[(2-bromoanilino)methyl]-1H-pyrrole-3-carboxylic acid

C12H11BrN2O2 — CID 114285283

IUPAC2-[(2-bromoanilino)methyl]-1H-pyrrole-3-carboxylic acid
SMILESO=C(O)c1cc[nH]c1CNc1ccccc1Br
InChIInChI=1S/C12H11BrN2O2/c13-9-3-1-2-4-10(9)15-7-11-8(12(16)17)5-6-14-11/h1-6,14-15H,7H2,(H,16,17)
InChIKeySBXKCTAEGLFXSB-UHFFFAOYSA-N
MW295.14 g/mol
LogP3.09
Rot. Bonds4

About 2-[(2-bromoanilino)methyl]-1H-pyrrole-3-carboxylic acid

2-[(2-bromoanilino)methyl]-1H-pyrrole-3-carboxylic acid (PubChem CID 114285283) has the molecular formula C12H11BrN2O2 and a molecular weight of 295.14 g/mol. Its IUPAC name is 2-[(2-bromoanilino)methyl]-1H-pyrrole-3-carboxylic acid.

Molecular Properties

Compound Name2-[(2-bromoanilino)methyl]-1H-pyrrole-3-carboxylic acid
PubChem CID114285283
Molecular FormulaC12H11BrN2O2
Molecular Weight295.14 g/mol
Exact Mass294.00
IUPAC Name2-[(2-bromoanilino)methyl]-1H-pyrrole-3-carboxylic acid
SMILESO=C(O)c1cc[nH]c1CNc1ccccc1Br
InChIInChI=1S/C12H11BrN2O2/c13-9-3-1-2-4-10(9)15-7-11-8(12(16)17)5-6-14-11/h1-6,14-15H,7H2,(H,16,17)
InChIKeySBXKCTAEGLFXSB-UHFFFAOYSA-N
XLogP3.09
TPSA65.12 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.14
LogP ≤ 53.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

2-[(2-bromophenyl)methylamino]benzoic acid
CID 43139537
2-(2-phenylethyl)-1H-pyrrole-3-carboxylic acid
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CID 106904396
2-[(2-bromoanilino)methyl]phenol;hydrochloride
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2-[4-[(2-bromoanilino)methyl]phenyl]propanoic acid
CID 103234406
2-(2-bromoanilino)-N-tert-butylacetamide
CID 28581046
5-(2-bromoanilino)pentanoic acid
CID 28972032
(2-bromophenyl)carbamic acid
CID 15021878
2-[(2-bromo-5-chlorophenyl)methylamino]benzoic acid
CID 66159480
2-(pyrimidin-5-ylmethylamino)benzoic acid
CID 62758765
2-bromo-N-(pyrimidin-2-ylmethyl)aniline
CID 62699905
2-[[2-(2-bromoanilino)-2-oxoethyl]amino]-N-methylbenzamide
CID 26543564

Frequently Asked Questions

What is the IUPAC name of 2-[(2-bromoanilino)methyl]-1H-pyrrole-3-carboxylic acid?
The IUPAC name of 2-[(2-bromoanilino)methyl]-1H-pyrrole-3-carboxylic acid (CID 114285283) is 2-[(2-bromoanilino)methyl]-1H-pyrrole-3-carboxylic acid.
What is the SMILES notation for 2-[(2-bromoanilino)methyl]-1H-pyrrole-3-carboxylic acid?
The canonical SMILES for 2-[(2-bromoanilino)methyl]-1H-pyrrole-3-carboxylic acid is O=C(O)c1cc[nH]c1CNc1ccccc1Br.
What is the InChIKey of 2-[(2-bromoanilino)methyl]-1H-pyrrole-3-carboxylic acid?
The InChIKey is SBXKCTAEGLFXSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11BrN2O2/c13-9-3-1-2-4-10(9)15-7-11-8(12(16)17)5-6-14-11/h1-6,14-15H,7H2,(H,16,17).
What are the key properties of 2-[(2-bromoanilino)methyl]-1H-pyrrole-3-carboxylic acid?
2-[(2-bromoanilino)methyl]-1H-pyrrole-3-carboxylic acid has a molecular weight of 295.14 g/mol, XLogP of 3.09, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-bromoanilino)methyl]-1H-pyrrole-3-carboxylic acid is sourced from PubChem (CID 114285283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).