3-[2-[(4,5-dichloro-1H-pyrrole-2-carbonyl)amino]ethyl]benzoic acid

C14H12Cl2N2O3 — CID 63794751

IUPAC3-[2-[(4,5-dichloro-1H-pyrrole-2-carbonyl)amino]ethyl]benzoic acid
SMILESO=C(O)c1cccc(CCNC(=O)c2cc(Cl)c(Cl)[nH]2)c1
InChIInChI=1S/C14H12Cl2N2O3/c15-10-7-11(18-12(10)16)13(19)17-5-4-8-2-1-3-9(6-8)14(20)21/h1-3,6-7,18H,4-5H2,(H,17,19)(H,20,21)
InChIKeyRKLMGIFANQDIPZ-UHFFFAOYSA-N
MW327.17 g/mol
LogP2.99
Rot. Bonds5

About 3-[2-[(4,5-dichloro-1H-pyrrole-2-carbonyl)amino]ethyl]benzoic acid

3-[2-[(4,5-dichloro-1H-pyrrole-2-carbonyl)amino]ethyl]benzoic acid (PubChem CID 63794751) has the molecular formula C14H12Cl2N2O3 and a molecular weight of 327.17 g/mol. Its IUPAC name is 3-[2-[(4,5-dichloro-1H-pyrrole-2-carbonyl)amino]ethyl]benzoic acid.

Molecular Properties

Compound Name3-[2-[(4,5-dichloro-1H-pyrrole-2-carbonyl)amino]ethyl]benzoic acid
PubChem CID63794751
Molecular FormulaC14H12Cl2N2O3
Molecular Weight327.17 g/mol
Exact Mass326.02
IUPAC Name3-[2-[(4,5-dichloro-1H-pyrrole-2-carbonyl)amino]ethyl]benzoic acid
SMILESO=C(O)c1cccc(CCNC(=O)c2cc(Cl)c(Cl)[nH]2)c1
InChIInChI=1S/C14H12Cl2N2O3/c15-10-7-11(18-12(10)16)13(19)17-5-4-8-2-1-3-9(6-8)14(20)21/h1-3,6-7,18H,4-5H2,(H,17,19)(H,20,21)
InChIKeyRKLMGIFANQDIPZ-UHFFFAOYSA-N
XLogP2.99
TPSA82.19 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.17
LogP ≤ 52.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

3-(2-benzamidoethyl)benzoic acid;ethane
CID 91475554
3-[2-[(5-chlorofuran-2-carbonyl)amino]ethyl]benzoic acid
CID 63795812
3-[2-[(2-hydroxybenzoyl)amino]ethyl]benzoic acid
CID 63795110
3-[2-(thiophene-2-carbonylamino)ethyl]benzoic acid
CID 55235306
3-[2-[(5-bromothiophene-3-carbonyl)amino]ethyl]benzoic acid
CID 63794042
3-[2-[(2,2-difluoroacetyl)amino]ethyl]benzoic acid
CID 103513300
N-[[4-(aminomethyl)phenyl]methyl]-4,5-dichloro-1H-pyrrole-2-carboxamide
CID 81090669
3-[2-[(2-methoxyacetyl)amino]ethyl]benzoic acid
CID 63795093
3-[2-[[1-(2-chlorophenyl)triazole-4-carbonyl]amino]ethyl]benzoic acid
CID 167860031
3-[2-(pyrazine-2-carbonylamino)ethyl]benzoic acid
CID 63795096
3-[2-[(5-methyl-1,2-oxazole-3-carbonyl)amino]ethyl]benzoic acid
CID 63793346
3-[2-[(4-methylthiophene-3-carbonyl)amino]ethyl]benzoic acid
CID 75356313

Frequently Asked Questions

What is the IUPAC name of 3-[2-[(4,5-dichloro-1H-pyrrole-2-carbonyl)amino]ethyl]benzoic acid?
The IUPAC name of 3-[2-[(4,5-dichloro-1H-pyrrole-2-carbonyl)amino]ethyl]benzoic acid (CID 63794751) is 3-[2-[(4,5-dichloro-1H-pyrrole-2-carbonyl)amino]ethyl]benzoic acid.
What is the SMILES notation for 3-[2-[(4,5-dichloro-1H-pyrrole-2-carbonyl)amino]ethyl]benzoic acid?
The canonical SMILES for 3-[2-[(4,5-dichloro-1H-pyrrole-2-carbonyl)amino]ethyl]benzoic acid is O=C(O)c1cccc(CCNC(=O)c2cc(Cl)c(Cl)[nH]2)c1.
What is the InChIKey of 3-[2-[(4,5-dichloro-1H-pyrrole-2-carbonyl)amino]ethyl]benzoic acid?
The InChIKey is RKLMGIFANQDIPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12Cl2N2O3/c15-10-7-11(18-12(10)16)13(19)17-5-4-8-2-1-3-9(6-8)14(20)21/h1-3,6-7,18H,4-5H2,(H,17,19)(H,20,21).
What are the key properties of 3-[2-[(4,5-dichloro-1H-pyrrole-2-carbonyl)amino]ethyl]benzoic acid?
3-[2-[(4,5-dichloro-1H-pyrrole-2-carbonyl)amino]ethyl]benzoic acid has a molecular weight of 327.17 g/mol, XLogP of 2.99, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(4,5-dichloro-1H-pyrrole-2-carbonyl)amino]ethyl]benzoic acid is sourced from PubChem (CID 63794751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).