3-[[(3-chloroquinoxalin-2-yl)amino]methyl]benzoic acid

C16H12ClN3O2 — CID 108778334

IUPAC3-[[(3-chloroquinoxalin-2-yl)amino]methyl]benzoic acid
SMILESO=C(O)c1cccc(CNc2nc3ccccc3nc2Cl)c1
InChIInChI=1S/C16H12ClN3O2/c17-14-15(20-13-7-2-1-6-12(13)19-14)18-9-10-4-3-5-11(8-10)16(21)22/h1-8H,9H2,(H,18,20)(H,21,22)
InChIKeyOWCSEKOOPKSWAY-UHFFFAOYSA-N
MW313.74 g/mol
LogP3.59
Rot. Bonds4

About 3-[[(3-chloroquinoxalin-2-yl)amino]methyl]benzoic acid

3-[[(3-chloroquinoxalin-2-yl)amino]methyl]benzoic acid (PubChem CID 108778334) has the molecular formula C16H12ClN3O2 and a molecular weight of 313.74 g/mol. Its IUPAC name is 3-[[(3-chloroquinoxalin-2-yl)amino]methyl]benzoic acid.

Molecular Properties

Compound Name3-[[(3-chloroquinoxalin-2-yl)amino]methyl]benzoic acid
PubChem CID108778334
Molecular FormulaC16H12ClN3O2
Molecular Weight313.74 g/mol
Exact Mass313.06
IUPAC Name3-[[(3-chloroquinoxalin-2-yl)amino]methyl]benzoic acid
SMILESO=C(O)c1cccc(CNc2nc3ccccc3nc2Cl)c1
InChIInChI=1S/C16H12ClN3O2/c17-14-15(20-13-7-2-1-6-12(13)19-14)18-9-10-4-3-5-11(8-10)16(21)22/h1-8H,9H2,(H,18,20)(H,21,22)
InChIKeyOWCSEKOOPKSWAY-UHFFFAOYSA-N
XLogP3.59
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.74
LogP ≤ 53.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

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3-[[(6-chloro-2-methylpyrimidin-4-yl)amino]methyl]benzoic acid
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3-[[2-chloro-4-(trifluoromethyl)anilino]methyl]benzoic acid
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3-chloro-N-[(4-fluorophenyl)methyl]quinoxalin-2-amine
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3-[[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]methyl]benzoic acid
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2-[(3-carboxyphenyl)methylamino]benzoic acid
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3-[[2-(1-methylbenzimidazol-2-yl)propan-2-ylamino]methyl]benzoic acid
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Frequently Asked Questions

What is the IUPAC name of 3-[[(3-chloroquinoxalin-2-yl)amino]methyl]benzoic acid?
The IUPAC name of 3-[[(3-chloroquinoxalin-2-yl)amino]methyl]benzoic acid (CID 108778334) is 3-[[(3-chloroquinoxalin-2-yl)amino]methyl]benzoic acid.
What is the SMILES notation for 3-[[(3-chloroquinoxalin-2-yl)amino]methyl]benzoic acid?
The canonical SMILES for 3-[[(3-chloroquinoxalin-2-yl)amino]methyl]benzoic acid is O=C(O)c1cccc(CNc2nc3ccccc3nc2Cl)c1.
What is the InChIKey of 3-[[(3-chloroquinoxalin-2-yl)amino]methyl]benzoic acid?
The InChIKey is OWCSEKOOPKSWAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12ClN3O2/c17-14-15(20-13-7-2-1-6-12(13)19-14)18-9-10-4-3-5-11(8-10)16(21)22/h1-8H,9H2,(H,18,20)(H,21,22).
What are the key properties of 3-[[(3-chloroquinoxalin-2-yl)amino]methyl]benzoic acid?
3-[[(3-chloroquinoxalin-2-yl)amino]methyl]benzoic acid has a molecular weight of 313.74 g/mol, XLogP of 3.59, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(3-chloroquinoxalin-2-yl)amino]methyl]benzoic acid is sourced from PubChem (CID 108778334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).