4-[(2-oxo-1,3-diazinan-1-yl)carbamoyl]benzoic acid

C12H13N3O4 — CID 167967420

IUPAC4-[(2-oxo-1,3-diazinan-1-yl)carbamoyl]benzoic acid
SMILESO=C(O)c1ccc(C(=O)NN2CCCNC2=O)cc1
InChIInChI=1S/C12H13N3O4/c16-10(14-15-7-1-6-13-12(15)19)8-2-4-9(5-3-8)11(17)18/h2-5H,1,6-7H2,(H,13,19)(H,14,16)(H,17,18)
InChIKeyNPTUHKWXNVDNBS-UHFFFAOYSA-N
MW263.25 g/mol
LogP0.44
Rot. Bonds3

About 4-[(2-oxo-1,3-diazinan-1-yl)carbamoyl]benzoic acid

4-[(2-oxo-1,3-diazinan-1-yl)carbamoyl]benzoic acid (PubChem CID 167967420) has the molecular formula C12H13N3O4 and a molecular weight of 263.25 g/mol. Its IUPAC name is 4-[(2-oxo-1,3-diazinan-1-yl)carbamoyl]benzoic acid.

Molecular Properties

Compound Name4-[(2-oxo-1,3-diazinan-1-yl)carbamoyl]benzoic acid
PubChem CID167967420
Molecular FormulaC12H13N3O4
Molecular Weight263.25 g/mol
Exact Mass263.09
IUPAC Name4-[(2-oxo-1,3-diazinan-1-yl)carbamoyl]benzoic acid
SMILESO=C(O)c1ccc(C(=O)NN2CCCNC2=O)cc1
InChIInChI=1S/C12H13N3O4/c16-10(14-15-7-1-6-13-12(15)19)8-2-4-9(5-3-8)11(17)18/h2-5H,1,6-7H2,(H,13,19)(H,14,16)(H,17,18)
InChIKeyNPTUHKWXNVDNBS-UHFFFAOYSA-N
XLogP0.44
TPSA98.74 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.25
LogP ≤ 50.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[(2-oxo-1,3-diazinan-1-yl)carbamoyl]benzoic acid?
The IUPAC name of 4-[(2-oxo-1,3-diazinan-1-yl)carbamoyl]benzoic acid (CID 167967420) is 4-[(2-oxo-1,3-diazinan-1-yl)carbamoyl]benzoic acid.
What is the SMILES notation for 4-[(2-oxo-1,3-diazinan-1-yl)carbamoyl]benzoic acid?
The canonical SMILES for 4-[(2-oxo-1,3-diazinan-1-yl)carbamoyl]benzoic acid is O=C(O)c1ccc(C(=O)NN2CCCNC2=O)cc1.
What is the InChIKey of 4-[(2-oxo-1,3-diazinan-1-yl)carbamoyl]benzoic acid?
The InChIKey is NPTUHKWXNVDNBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O4/c16-10(14-15-7-1-6-13-12(15)19)8-2-4-9(5-3-8)11(17)18/h2-5H,1,6-7H2,(H,13,19)(H,14,16)(H,17,18).
What are the key properties of 4-[(2-oxo-1,3-diazinan-1-yl)carbamoyl]benzoic acid?
4-[(2-oxo-1,3-diazinan-1-yl)carbamoyl]benzoic acid has a molecular weight of 263.25 g/mol, XLogP of 0.44, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-oxo-1,3-diazinan-1-yl)carbamoyl]benzoic acid is sourced from PubChem (CID 167967420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).