5-ethyl-2-(1H-pyrrole-2-carbonylamino)benzoic acid

C14H14N2O3 — CID 110461098

IUPAC5-ethyl-2-(1H-pyrrole-2-carbonylamino)benzoic acid
SMILESCCc1ccc(NC(=O)c2ccc[nH]2)c(C(=O)O)c1
InChIInChI=1S/C14H14N2O3/c1-2-9-5-6-11(10(8-9)14(18)19)16-13(17)12-4-3-7-15-12/h3-8,15H,2H2,1H3,(H,16,17)(H,18,19)
InChIKeyWSDICTIURDXFAK-UHFFFAOYSA-N
MW258.28 g/mol
LogP2.53
Rot. Bonds4

About 5-ethyl-2-(1H-pyrrole-2-carbonylamino)benzoic acid

5-ethyl-2-(1H-pyrrole-2-carbonylamino)benzoic acid (PubChem CID 110461098) has the molecular formula C14H14N2O3 and a molecular weight of 258.28 g/mol. Its IUPAC name is 5-ethyl-2-(1H-pyrrole-2-carbonylamino)benzoic acid.

Molecular Properties

Compound Name5-ethyl-2-(1H-pyrrole-2-carbonylamino)benzoic acid
PubChem CID110461098
Molecular FormulaC14H14N2O3
Molecular Weight258.28 g/mol
Exact Mass258.10
IUPAC Name5-ethyl-2-(1H-pyrrole-2-carbonylamino)benzoic acid
SMILESCCc1ccc(NC(=O)c2ccc[nH]2)c(C(=O)O)c1
InChIInChI=1S/C14H14N2O3/c1-2-9-5-6-11(10(8-9)14(18)19)16-13(17)12-4-3-7-15-12/h3-8,15H,2H2,1H3,(H,16,17)(H,18,19)
InChIKeyWSDICTIURDXFAK-UHFFFAOYSA-N
XLogP2.53
TPSA82.19 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.28
LogP ≤ 52.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

5-ethyl-2-(3-methoxypropanoylamino)benzoic acid
CID 110480431
5-ethyl-2-(1,3-thiazole-4-carbonylamino)benzoic acid
CID 110462206
2-benzamido-5-[(4-benzamido-3-carboxyphenyl)methyl]benzoic acid
CID 2261273
2-(3-chloropropanoylamino)-5-ethylbenzoic acid
CID 110465745
5-ethyl-2-(3-methylbutanoylamino)benzoic acid
CID 110465723
2-[(2-ethoxy-2-oxoacetyl)amino]-5-ethylbenzoic acid
CID 110465813
N-[4-(aminomethyl)phenyl]-1H-pyrrole-2-carboxamide
CID 110480991
5-[[3-carboxy-4-[(2-iodobenzoyl)amino]phenyl]methyl]-2-[(2-iodobenzoyl)amino]benzoic acid
CID 3118187
N-(2-methylphenyl)-1H-pyrrole-2-carboxamide
CID 47009571
3,5-dichloro-2-(1H-pyrrole-2-carbonylamino)benzoic acid
CID 43331485
N-(3-hydroxyphenyl)-1H-pyrrole-2-carboxamide
CID 28741153
N-(4-chloro-2-iodophenyl)-1H-pyrrole-2-carboxamide
CID 103767046

Frequently Asked Questions

What is the IUPAC name of 5-ethyl-2-(1H-pyrrole-2-carbonylamino)benzoic acid?
The IUPAC name of 5-ethyl-2-(1H-pyrrole-2-carbonylamino)benzoic acid (CID 110461098) is 5-ethyl-2-(1H-pyrrole-2-carbonylamino)benzoic acid.
What is the SMILES notation for 5-ethyl-2-(1H-pyrrole-2-carbonylamino)benzoic acid?
The canonical SMILES for 5-ethyl-2-(1H-pyrrole-2-carbonylamino)benzoic acid is CCc1ccc(NC(=O)c2ccc[nH]2)c(C(=O)O)c1.
What is the InChIKey of 5-ethyl-2-(1H-pyrrole-2-carbonylamino)benzoic acid?
The InChIKey is WSDICTIURDXFAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2O3/c1-2-9-5-6-11(10(8-9)14(18)19)16-13(17)12-4-3-7-15-12/h3-8,15H,2H2,1H3,(H,16,17)(H,18,19).
What are the key properties of 5-ethyl-2-(1H-pyrrole-2-carbonylamino)benzoic acid?
5-ethyl-2-(1H-pyrrole-2-carbonylamino)benzoic acid has a molecular weight of 258.28 g/mol, XLogP of 2.53, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethyl-2-(1H-pyrrole-2-carbonylamino)benzoic acid is sourced from PubChem (CID 110461098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).