2-[(5-chloropyrimidin-2-yl)carbamoyl]benzoic acid

C12H8ClN3O3 — CID 23797836

IUPAC2-[(5-chloropyrimidin-2-yl)carbamoyl]benzoic acid
SMILESO=C(O)c1ccccc1C(=O)Nc1ncc(Cl)cn1
InChIInChI=1S/C12H8ClN3O3/c13-7-5-14-12(15-6-7)16-10(17)8-3-1-2-4-9(8)11(18)19/h1-6H,(H,18,19)(H,14,15,16,17)
InChIKeyPIPRMLFCZLOAOA-UHFFFAOYSA-N
MW277.67 g/mol
LogP2.08
Rot. Bonds3

About 2-[(5-chloropyrimidin-2-yl)carbamoyl]benzoic acid

2-[(5-chloropyrimidin-2-yl)carbamoyl]benzoic acid (PubChem CID 23797836) has the molecular formula C12H8ClN3O3 and a molecular weight of 277.67 g/mol. Its IUPAC name is 2-[(5-chloropyrimidin-2-yl)carbamoyl]benzoic acid.

Molecular Properties

Compound Name2-[(5-chloropyrimidin-2-yl)carbamoyl]benzoic acid
PubChem CID23797836
Molecular FormulaC12H8ClN3O3
Molecular Weight277.67 g/mol
Exact Mass277.03
IUPAC Name2-[(5-chloropyrimidin-2-yl)carbamoyl]benzoic acid
SMILESO=C(O)c1ccccc1C(=O)Nc1ncc(Cl)cn1
InChIInChI=1S/C12H8ClN3O3/c13-7-5-14-12(15-6-7)16-10(17)8-3-1-2-4-9(8)11(18)19/h1-6H,(H,18,19)(H,14,15,16,17)
InChIKeyPIPRMLFCZLOAOA-UHFFFAOYSA-N
XLogP2.08
TPSA92.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.67
LogP ≤ 52.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(2,4-dichlorophenyl)carbamoyl]benzoic acid
CID 3883439
1,4-dichlorobenzene;phthalic acid
CID 146444395
2-(pyrimidin-5-ylcarbamoyl)benzoic acid
CID 107587534
CID 66717184
CID 66717184
2-N-(5-chloro-2-pyridinyl)benzene-1,2-dicarboxamide
CID 131737247
N-(5-chloropyrimidin-2-yl)-3-fluorobenzamide
CID 54265719
(5-chloropyrimidin-2-yl)urea
CID 144536009
2-[(2,6-dichloro-4-fluorophenyl)carbamoyl]benzoic acid
CID 83078029
2-[[6-(dimethylamino)-3-pyridinyl]carbamoyl]benzoic acid
CID 60941938
2-[(4-carboxyphenyl)carbamoyl]benzoic acid
CID 746560
N-(5-chloro-2-pyridinyl)-2-methylbenzamide
CID 758009
2-[(3-acetyl-4-chlorophenyl)carbamoyl]benzoic acid
CID 85472718

Frequently Asked Questions

What is the IUPAC name of 2-[(5-chloropyrimidin-2-yl)carbamoyl]benzoic acid?
The IUPAC name of 2-[(5-chloropyrimidin-2-yl)carbamoyl]benzoic acid (CID 23797836) is 2-[(5-chloropyrimidin-2-yl)carbamoyl]benzoic acid.
What is the SMILES notation for 2-[(5-chloropyrimidin-2-yl)carbamoyl]benzoic acid?
The canonical SMILES for 2-[(5-chloropyrimidin-2-yl)carbamoyl]benzoic acid is O=C(O)c1ccccc1C(=O)Nc1ncc(Cl)cn1.
What is the InChIKey of 2-[(5-chloropyrimidin-2-yl)carbamoyl]benzoic acid?
The InChIKey is PIPRMLFCZLOAOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8ClN3O3/c13-7-5-14-12(15-6-7)16-10(17)8-3-1-2-4-9(8)11(18)19/h1-6H,(H,18,19)(H,14,15,16,17).
What are the key properties of 2-[(5-chloropyrimidin-2-yl)carbamoyl]benzoic acid?
2-[(5-chloropyrimidin-2-yl)carbamoyl]benzoic acid has a molecular weight of 277.67 g/mol, XLogP of 2.08, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-chloropyrimidin-2-yl)carbamoyl]benzoic acid is sourced from PubChem (CID 23797836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).