3-[2-(4-nitrophenyl)-2-oxoethyl]-1,4-benzoxazin-2-one

C16H10N2O5 — CID 7068860

IUPAC3-[2-(4-nitrophenyl)-2-oxoethyl]-1,4-benzoxazin-2-one
SMILESO=C(Cc1nc2ccccc2oc1=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C16H10N2O5/c19-14(10-5-7-11(8-6-10)18(21)22)9-13-16(20)23-15-4-2-1-3-12(15)17-13/h1-8H,9H2
InChIKeyJOIRANMPKQFWPV-UHFFFAOYSA-N
MW310.27 g/mol
LogP2.52
Rot. Bonds4

About 3-[2-(4-nitrophenyl)-2-oxoethyl]-1,4-benzoxazin-2-one

3-[2-(4-nitrophenyl)-2-oxoethyl]-1,4-benzoxazin-2-one (PubChem CID 7068860) has the molecular formula C16H10N2O5 and a molecular weight of 310.27 g/mol. Its IUPAC name is 3-[2-(4-nitrophenyl)-2-oxoethyl]-1,4-benzoxazin-2-one.

Molecular Properties

Compound Name3-[2-(4-nitrophenyl)-2-oxoethyl]-1,4-benzoxazin-2-one
PubChem CID7068860
Molecular FormulaC16H10N2O5
Molecular Weight310.27 g/mol
Exact Mass310.06
IUPAC Name3-[2-(4-nitrophenyl)-2-oxoethyl]-1,4-benzoxazin-2-one
SMILESO=C(Cc1nc2ccccc2oc1=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C16H10N2O5/c19-14(10-5-7-11(8-6-10)18(21)22)9-13-16(20)23-15-4-2-1-3-12(15)17-13/h1-8H,9H2
InChIKeyJOIRANMPKQFWPV-UHFFFAOYSA-N
XLogP2.52
TPSA103.31 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.27
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 3-[2-(4-nitrophenyl)-2-oxoethyl]-1,4-benzoxazin-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(4-nitrophenyl)-1,4-benzoxazin-2-one
CID 139215522
2-(1H-benzimidazol-2-yl)-1-(4-nitrophenyl)ethanone
CID 3749366
3-ethyl-1,4-benzoxazin-2-one
CID 86094198
[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-(4-nitrophenyl)methanone
CID 17011771
2-(1,3-benzoxazol-2-ylsulfanyl)-1-[5-(4-nitrophenyl)furan-2-yl]ethanone
CID 2979869
4-nitro-N-(3-oxobenzo[f]chromen-2-yl)benzamide
CID 15999780
2-[(E)-2-(4-nitrophenyl)ethenyl]-1,3-benzoxazole
CID 5377707
N-[3-(1,3-benzoxazol-2-yl)-2-methylphenyl]-4-nitrobenzamide
CID 3364996
1-(4-nitrophenyl)-2-pyridin-4-ylethanone
CID 14291559
2-(1-methylbenzimidazol-2-yl)sulfanyl-1-(4-nitrophenyl)ethanone
CID 3414962
1-(4-nitrophenyl)-2-[4-[4-[2-(4-nitrophenyl)-2-oxoethyl]phenyl]phenyl]ethanone
CID 159718467
(E)-2-(1,3-benzoxazol-2-ylsulfanyl)-3-(4-nitrophenyl)prop-2-enoic acid
CID 8705629

Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-nitrophenyl)-2-oxoethyl]-1,4-benzoxazin-2-one?
The IUPAC name of 3-[2-(4-nitrophenyl)-2-oxoethyl]-1,4-benzoxazin-2-one (CID 7068860) is 3-[2-(4-nitrophenyl)-2-oxoethyl]-1,4-benzoxazin-2-one.
What is the SMILES notation for 3-[2-(4-nitrophenyl)-2-oxoethyl]-1,4-benzoxazin-2-one?
The canonical SMILES for 3-[2-(4-nitrophenyl)-2-oxoethyl]-1,4-benzoxazin-2-one is O=C(Cc1nc2ccccc2oc1=O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 3-[2-(4-nitrophenyl)-2-oxoethyl]-1,4-benzoxazin-2-one?
The InChIKey is JOIRANMPKQFWPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10N2O5/c19-14(10-5-7-11(8-6-10)18(21)22)9-13-16(20)23-15-4-2-1-3-12(15)17-13/h1-8H,9H2.
What are the key properties of 3-[2-(4-nitrophenyl)-2-oxoethyl]-1,4-benzoxazin-2-one?
3-[2-(4-nitrophenyl)-2-oxoethyl]-1,4-benzoxazin-2-one has a molecular weight of 310.27 g/mol, XLogP of 2.52, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-nitrophenyl)-2-oxoethyl]-1,4-benzoxazin-2-one is sourced from PubChem (CID 7068860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).