2-chloro-5-(1,2,3,4-tetrahydroquinoxaline-6-carbonylcarbamoylamino)benzoic acid

C17H15ClN4O4 — CID 22647665

IUPAC2-chloro-5-(1,2,3,4-tetrahydroquinoxaline-6-carbonylcarbamoylamino)benzoic acid
SMILESO=C(NC(=O)c1ccc2c(c1)NCCN2)Nc1ccc(Cl)c(C(=O)O)c1
InChIInChI=1S/C17H15ClN4O4/c18-12-3-2-10(8-11(12)16(24)25)21-17(26)22-15(23)9-1-4-13-14(7-9)20-6-5-19-13/h1-4,7-8,19-20H,5-6H2,(H,24,25)(H2,21,22,23,26)
InChIKeyBMVHMTDUSRCKCC-UHFFFAOYSA-N
MW374.78 g/mol
LogP2.84
Rot. Bonds3

About 2-chloro-5-(1,2,3,4-tetrahydroquinoxaline-6-carbonylcarbamoylamino)benzoic acid

2-chloro-5-(1,2,3,4-tetrahydroquinoxaline-6-carbonylcarbamoylamino)benzoic acid (PubChem CID 22647665) has the molecular formula C17H15ClN4O4 and a molecular weight of 374.78 g/mol. Its IUPAC name is 2-chloro-5-(1,2,3,4-tetrahydroquinoxaline-6-carbonylcarbamoylamino)benzoic acid.

Molecular Properties

Compound Name2-chloro-5-(1,2,3,4-tetrahydroquinoxaline-6-carbonylcarbamoylamino)benzoic acid
PubChem CID22647665
Molecular FormulaC17H15ClN4O4
Molecular Weight374.78 g/mol
Exact Mass374.08
IUPAC Name2-chloro-5-(1,2,3,4-tetrahydroquinoxaline-6-carbonylcarbamoylamino)benzoic acid
SMILESO=C(NC(=O)c1ccc2c(c1)NCCN2)Nc1ccc(Cl)c(C(=O)O)c1
InChIInChI=1S/C17H15ClN4O4/c18-12-3-2-10(8-11(12)16(24)25)21-17(26)22-15(23)9-1-4-13-14(7-9)20-6-5-19-13/h1-4,7-8,19-20H,5-6H2,(H,24,25)(H2,21,22,23,26)
InChIKeyBMVHMTDUSRCKCC-UHFFFAOYSA-N
XLogP2.84
TPSA119.56 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.78
LogP ≤ 52.84
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-(1,2,3,4-tetrahydroquinoxaline-6-carbonylcarbamoylamino)benzoic acid?
The IUPAC name of 2-chloro-5-(1,2,3,4-tetrahydroquinoxaline-6-carbonylcarbamoylamino)benzoic acid (CID 22647665) is 2-chloro-5-(1,2,3,4-tetrahydroquinoxaline-6-carbonylcarbamoylamino)benzoic acid.
What is the SMILES notation for 2-chloro-5-(1,2,3,4-tetrahydroquinoxaline-6-carbonylcarbamoylamino)benzoic acid?
The canonical SMILES for 2-chloro-5-(1,2,3,4-tetrahydroquinoxaline-6-carbonylcarbamoylamino)benzoic acid is O=C(NC(=O)c1ccc2c(c1)NCCN2)Nc1ccc(Cl)c(C(=O)O)c1.
What is the InChIKey of 2-chloro-5-(1,2,3,4-tetrahydroquinoxaline-6-carbonylcarbamoylamino)benzoic acid?
The InChIKey is BMVHMTDUSRCKCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClN4O4/c18-12-3-2-10(8-11(12)16(24)25)21-17(26)22-15(23)9-1-4-13-14(7-9)20-6-5-19-13/h1-4,7-8,19-20H,5-6H2,(H,24,25)(H2,21,22,23,26).
What are the key properties of 2-chloro-5-(1,2,3,4-tetrahydroquinoxaline-6-carbonylcarbamoylamino)benzoic acid?
2-chloro-5-(1,2,3,4-tetrahydroquinoxaline-6-carbonylcarbamoylamino)benzoic acid has a molecular weight of 374.78 g/mol, XLogP of 2.84, 3 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-(1,2,3,4-tetrahydroquinoxaline-6-carbonylcarbamoylamino)benzoic acid is sourced from PubChem (CID 22647665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).