2-chloro-5-[(5-methoxycarbonyl-1H-pyrrol-2-yl)methylamino]benzoic acid

C14H13ClN2O4 — CID 79408033

IUPAC2-chloro-5-[(5-methoxycarbonyl-1H-pyrrol-2-yl)methylamino]benzoic acid
SMILESCOC(=O)c1ccc(CNc2ccc(Cl)c(C(=O)O)c2)[nH]1
InChIInChI=1S/C14H13ClN2O4/c1-21-14(20)12-5-3-9(17-12)7-16-8-2-4-11(15)10(6-8)13(18)19/h2-6,16-17H,7H2,1H3,(H,18,19)
InChIKeySONPMANLKUJJRV-UHFFFAOYSA-N
MW308.72 g/mol
LogP2.77
Rot. Bonds5

About 2-chloro-5-[(5-methoxycarbonyl-1H-pyrrol-2-yl)methylamino]benzoic acid

2-chloro-5-[(5-methoxycarbonyl-1H-pyrrol-2-yl)methylamino]benzoic acid (PubChem CID 79408033) has the molecular formula C14H13ClN2O4 and a molecular weight of 308.72 g/mol. Its IUPAC name is 2-chloro-5-[(5-methoxycarbonyl-1H-pyrrol-2-yl)methylamino]benzoic acid.

Molecular Properties

Compound Name2-chloro-5-[(5-methoxycarbonyl-1H-pyrrol-2-yl)methylamino]benzoic acid
PubChem CID79408033
Molecular FormulaC14H13ClN2O4
Molecular Weight308.72 g/mol
Exact Mass308.06
IUPAC Name2-chloro-5-[(5-methoxycarbonyl-1H-pyrrol-2-yl)methylamino]benzoic acid
SMILESCOC(=O)c1ccc(CNc2ccc(Cl)c(C(=O)O)c2)[nH]1
InChIInChI=1S/C14H13ClN2O4/c1-21-14(20)12-5-3-9(17-12)7-16-8-2-4-11(15)10(6-8)13(18)19/h2-6,16-17H,7H2,1H3,(H,18,19)
InChIKeySONPMANLKUJJRV-UHFFFAOYSA-N
XLogP2.77
TPSA91.42 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.72
LogP ≤ 52.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-[(5-methoxycarbonyl-1H-pyrrol-2-yl)methylamino]benzoic acid?
The IUPAC name of 2-chloro-5-[(5-methoxycarbonyl-1H-pyrrol-2-yl)methylamino]benzoic acid (CID 79408033) is 2-chloro-5-[(5-methoxycarbonyl-1H-pyrrol-2-yl)methylamino]benzoic acid.
What is the SMILES notation for 2-chloro-5-[(5-methoxycarbonyl-1H-pyrrol-2-yl)methylamino]benzoic acid?
The canonical SMILES for 2-chloro-5-[(5-methoxycarbonyl-1H-pyrrol-2-yl)methylamino]benzoic acid is COC(=O)c1ccc(CNc2ccc(Cl)c(C(=O)O)c2)[nH]1.
What is the InChIKey of 2-chloro-5-[(5-methoxycarbonyl-1H-pyrrol-2-yl)methylamino]benzoic acid?
The InChIKey is SONPMANLKUJJRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13ClN2O4/c1-21-14(20)12-5-3-9(17-12)7-16-8-2-4-11(15)10(6-8)13(18)19/h2-6,16-17H,7H2,1H3,(H,18,19).
What are the key properties of 2-chloro-5-[(5-methoxycarbonyl-1H-pyrrol-2-yl)methylamino]benzoic acid?
2-chloro-5-[(5-methoxycarbonyl-1H-pyrrol-2-yl)methylamino]benzoic acid has a molecular weight of 308.72 g/mol, XLogP of 2.77, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-[(5-methoxycarbonyl-1H-pyrrol-2-yl)methylamino]benzoic acid is sourced from PubChem (CID 79408033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).