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

C17H16N2O3 — CID 146134465

IUPAC3-[3-(2-oxo-1,3-diazinan-1-yl)phenyl]benzoic acid
SMILESO=C(O)c1cccc(-c2cccc(N3CCCNC3=O)c2)c1
InChIInChI=1S/C17H16N2O3/c20-16(21)14-6-1-4-12(10-14)13-5-2-7-15(11-13)19-9-3-8-18-17(19)22/h1-2,4-7,10-11H,3,8-9H2,(H,18,22)(H,20,21)
InChIKeyXZTPFVBJOAEZKV-UHFFFAOYSA-N
MW296.33 g/mol
LogP2.97
Rot. Bonds3

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

3-[3-(2-oxo-1,3-diazinan-1-yl)phenyl]benzoic acid (PubChem CID 146134465) has the molecular formula C17H16N2O3 and a molecular weight of 296.33 g/mol. Its IUPAC name is 3-[3-(2-oxo-1,3-diazinan-1-yl)phenyl]benzoic acid.

Molecular Properties

Compound Name3-[3-(2-oxo-1,3-diazinan-1-yl)phenyl]benzoic acid
PubChem CID146134465
Molecular FormulaC17H16N2O3
Molecular Weight296.33 g/mol
Exact Mass296.12
IUPAC Name3-[3-(2-oxo-1,3-diazinan-1-yl)phenyl]benzoic acid
SMILESO=C(O)c1cccc(-c2cccc(N3CCCNC3=O)c2)c1
InChIInChI=1S/C17H16N2O3/c20-16(21)14-6-1-4-12(10-14)13-5-2-7-15(11-13)19-9-3-8-18-17(19)22/h1-2,4-7,10-11H,3,8-9H2,(H,18,22)(H,20,21)
InChIKeyXZTPFVBJOAEZKV-UHFFFAOYSA-N
XLogP2.97
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.33
LogP ≤ 52.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-[[3-(2-oxo-1,3-diazinan-1-yl)benzoyl]amino]acetic acid
CID 119350110
2-[[3-(2-oxo-1,3-diazinan-1-yl)benzoyl]amino]propanoic acid
CID 119348696
N-[3-(2-oxo-1,3-diazinan-1-yl)phenyl]acetamide
CID 79026340
(2R)-2-[[3-(2-oxo-1,3-diazinan-1-yl)benzoyl]amino]-3-phenylpropanoic acid
CID 119367069
1-[3-(3,4-diethoxyphenyl)phenyl]-1,3-diazinan-2-one
CID 154793714
1-[3-[(3R,5R)-3,5-dimethylpiperazine-1-carbonyl]phenyl]-1,3-diazinan-2-one
CID 124590622
N-[3-(aminomethyl)pentan-3-yl]-3-(2-oxo-1,3-diazinan-1-yl)benzamide;hydrochloride
CID 119572144
N-(8-azabicyclo[3.2.1]octan-3-yl)-3-(2-oxo-1,3-diazinan-1-yl)benzamide;hydrochloride
CID 119459683
2-[cyclopropyl-[3-(2-oxo-1,3-diazinan-1-yl)benzoyl]amino]propanoic acid
CID 122067250
1-[3-[4-(hydroxymethyl)piperidine-1-carbonyl]phenyl]-1,3-diazinan-2-one
CID 166190059
3-(2-oxo-1,3-diazinan-1-yl)-N-(pyrrolidin-2-ylmethyl)benzamide
CID 119514860
3-[3-(3-carboxyphenyl)phenyl]benzoic acid
CID 12023925

Frequently Asked Questions

What is the IUPAC name of 3-[3-(2-oxo-1,3-diazinan-1-yl)phenyl]benzoic acid?
The IUPAC name of 3-[3-(2-oxo-1,3-diazinan-1-yl)phenyl]benzoic acid (CID 146134465) is 3-[3-(2-oxo-1,3-diazinan-1-yl)phenyl]benzoic acid.
What is the SMILES notation for 3-[3-(2-oxo-1,3-diazinan-1-yl)phenyl]benzoic acid?
The canonical SMILES for 3-[3-(2-oxo-1,3-diazinan-1-yl)phenyl]benzoic acid is O=C(O)c1cccc(-c2cccc(N3CCCNC3=O)c2)c1.
What is the InChIKey of 3-[3-(2-oxo-1,3-diazinan-1-yl)phenyl]benzoic acid?
The InChIKey is XZTPFVBJOAEZKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2O3/c20-16(21)14-6-1-4-12(10-14)13-5-2-7-15(11-13)19-9-3-8-18-17(19)22/h1-2,4-7,10-11H,3,8-9H2,(H,18,22)(H,20,21).
What are the key properties of 3-[3-(2-oxo-1,3-diazinan-1-yl)phenyl]benzoic acid?
3-[3-(2-oxo-1,3-diazinan-1-yl)phenyl]benzoic acid has a molecular weight of 296.33 g/mol, XLogP of 2.97, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(2-oxo-1,3-diazinan-1-yl)phenyl]benzoic acid is sourced from PubChem (CID 146134465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).