2-chloro-5-(1H-pyrrol-2-ylmethylamino)benzoic acid

C12H11ClN2O2 — CID 62329578

IUPAC2-chloro-5-(1H-pyrrol-2-ylmethylamino)benzoic acid
SMILESO=C(O)c1cc(NCc2ccc[nH]2)ccc1Cl
InChIInChI=1S/C12H11ClN2O2/c13-11-4-3-8(6-10(11)12(16)17)15-7-9-2-1-5-14-9/h1-6,14-15H,7H2,(H,16,17)
InChIKeyQSEBVTMMOAJKFN-UHFFFAOYSA-N
MW250.69 g/mol
LogP2.98
Rot. Bonds4

About 2-chloro-5-(1H-pyrrol-2-ylmethylamino)benzoic acid

2-chloro-5-(1H-pyrrol-2-ylmethylamino)benzoic acid (PubChem CID 62329578) has the molecular formula C12H11ClN2O2 and a molecular weight of 250.69 g/mol. Its IUPAC name is 2-chloro-5-(1H-pyrrol-2-ylmethylamino)benzoic acid.

Molecular Properties

Compound Name2-chloro-5-(1H-pyrrol-2-ylmethylamino)benzoic acid
PubChem CID62329578
Molecular FormulaC12H11ClN2O2
Molecular Weight250.69 g/mol
Exact Mass250.05
IUPAC Name2-chloro-5-(1H-pyrrol-2-ylmethylamino)benzoic acid
SMILESO=C(O)c1cc(NCc2ccc[nH]2)ccc1Cl
InChIInChI=1S/C12H11ClN2O2/c13-11-4-3-8(6-10(11)12(16)17)15-7-9-2-1-5-14-9/h1-6,14-15H,7H2,(H,16,17)
InChIKeyQSEBVTMMOAJKFN-UHFFFAOYSA-N
XLogP2.98
TPSA65.12 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.69
LogP ≤ 52.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

2-chloro-5-[(5-methoxycarbonyl-1H-pyrrol-2-yl)methylamino]benzoic acid
CID 79408033
2-chloro-5-[(3,5-difluorophenyl)methylamino]benzoic acid
CID 106528384
2-chloro-5-[(5-methyl-1H-imidazol-4-yl)methylamino]benzoic acid
CID 62741745
2-chloro-5-[(2,3,4-trihydroxyphenyl)methylamino]benzoic acid
CID 107730669
5-[(3-bromo-4-chlorophenyl)methylamino]-2-chlorobenzoic acid
CID 83230245
2-chloro-5-[(4-hydroxy-3,5-dimethylphenyl)methylamino]benzoic acid
CID 43736351
5-[(2-anilinoacetyl)amino]-2-chlorobenzoic acid
CID 60861944
2-chloro-5-[[3-(difluoromethyl)phenyl]methylamino]benzoic acid
CID 115526263
2-chloro-5-[(3-chloro-5-fluorophenyl)methylamino]benzoic acid
CID 114452545
2-chloro-5-[(3-fluoro-4-hydroxyphenyl)methylamino]benzoic acid
CID 107685555
5-[(2-aminoacetyl)amino]-2-chlorobenzoic acid
CID 43714080
3-fluoro-4-methyl-N-(1H-pyrrol-2-ylmethyl)aniline
CID 62327524

Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-(1H-pyrrol-2-ylmethylamino)benzoic acid?
The IUPAC name of 2-chloro-5-(1H-pyrrol-2-ylmethylamino)benzoic acid (CID 62329578) is 2-chloro-5-(1H-pyrrol-2-ylmethylamino)benzoic acid.
What is the SMILES notation for 2-chloro-5-(1H-pyrrol-2-ylmethylamino)benzoic acid?
The canonical SMILES for 2-chloro-5-(1H-pyrrol-2-ylmethylamino)benzoic acid is O=C(O)c1cc(NCc2ccc[nH]2)ccc1Cl.
What is the InChIKey of 2-chloro-5-(1H-pyrrol-2-ylmethylamino)benzoic acid?
The InChIKey is QSEBVTMMOAJKFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11ClN2O2/c13-11-4-3-8(6-10(11)12(16)17)15-7-9-2-1-5-14-9/h1-6,14-15H,7H2,(H,16,17).
What are the key properties of 2-chloro-5-(1H-pyrrol-2-ylmethylamino)benzoic acid?
2-chloro-5-(1H-pyrrol-2-ylmethylamino)benzoic acid has a molecular weight of 250.69 g/mol, XLogP of 2.98, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-(1H-pyrrol-2-ylmethylamino)benzoic acid is sourced from PubChem (CID 62329578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).