6-[2-[4-[(4-nitrophenyl)methyl]pyridin-1-ium-1-yl]acetyl]-4H-1,4-benzoxazin-3-one

C22H18N3O5+ — CID 2396640

IUPAC6-[2-[4-[(4-nitrophenyl)methyl]pyridin-1-ium-1-yl]acetyl]-4H-1,4-benzoxazin-3-one
SMILESO=C1COc2ccc(C(=O)C[n+]3ccc(Cc4ccc([N+](=O)[O-])cc4)cc3)cc2N1
InChIInChI=1S/C22H17N3O5/c26-20(17-3-6-21-19(12-17)23-22(27)14-30-21)13-24-9-7-16(8-10-24)11-15-1-4-18(5-2-15)25(28)29/h1-10,12H,11,13-14H2/p+1
InChIKeyFSJGYCLVIKRTEW-UHFFFAOYSA-O
MW404.40 g/mol
LogP2.69
Rot. Bonds6

About 6-[2-[4-[(4-nitrophenyl)methyl]pyridin-1-ium-1-yl]acetyl]-4H-1,4-benzoxazin-3-one

6-[2-[4-[(4-nitrophenyl)methyl]pyridin-1-ium-1-yl]acetyl]-4H-1,4-benzoxazin-3-one (PubChem CID 2396640) has the molecular formula C22H18N3O5+ and a molecular weight of 404.40 g/mol. Its IUPAC name is 6-[2-[4-[(4-nitrophenyl)methyl]pyridin-1-ium-1-yl]acetyl]-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-[2-[4-[(4-nitrophenyl)methyl]pyridin-1-ium-1-yl]acetyl]-4H-1,4-benzoxazin-3-one
PubChem CID2396640
Molecular FormulaC22H18N3O5+
Molecular Weight404.40 g/mol
Exact Mass404.12
IUPAC Name6-[2-[4-[(4-nitrophenyl)methyl]pyridin-1-ium-1-yl]acetyl]-4H-1,4-benzoxazin-3-one
SMILESO=C1COc2ccc(C(=O)C[n+]3ccc(Cc4ccc([N+](=O)[O-])cc4)cc3)cc2N1
InChIInChI=1S/C22H17N3O5/c26-20(17-3-6-21-19(12-17)23-22(27)14-30-21)13-24-9-7-16(8-10-24)11-15-1-4-18(5-2-15)25(28)29/h1-10,12H,11,13-14H2/p+1
InChIKeyFSJGYCLVIKRTEW-UHFFFAOYSA-O
XLogP2.69
TPSA102.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.40
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 6-[2-[4-[(4-nitrophenyl)methyl]pyridin-1-ium-1-yl]acetyl]-4H-1,4-benzoxazin-3-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

6-[2-(5,6,7,8-tetrahydroisoquinolin-2-ium-2-yl)acetyl]-4H-1,4-benzoxazin-3-one
CID 8876671
2-[4-[(4-nitrophenyl)methyl]pyridin-1-ium-1-yl]-1-(4-phenylphenyl)ethanone bromide
CID 2828884
6-(2-aminoacetyl)-4H-1,4-benzoxazin-3-one
CID 68979581
6-(3-bromopropanoyl)-4H-1,4-benzoxazin-3-one
CID 82136356
6-(2-cyclobutylacetyl)-4H-1,4-benzoxazin-3-one
CID 103162383
4-oxo-4-(3-oxo-4H-1,4-benzoxazin-6-yl)butanenitrile
CID 116862102
6-(2-aminooxyacetyl)-4H-1,4-benzoxazin-3-one
CID 83967692
6-(4,4-dimethylpentanoyl)-4H-1,4-benzoxazin-3-one
CID 114212567
N-[(4-fluorophenyl)methyl]-3-oxo-4H-1,4-benzoxazine-6-carboxamide
CID 53013560
4-nitro-2-[2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]isoindole-1,3-dione
CID 27264089
methyl 3-nitro-4-[2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethoxy]benzoate
CID 30122529
1-(3-oxo-4H-1,4-benzoxazine-6-carbonyl)cyclopropane-1-carbonitrile
CID 116920862

Frequently Asked Questions

What is the IUPAC name of 6-[2-[4-[(4-nitrophenyl)methyl]pyridin-1-ium-1-yl]acetyl]-4H-1,4-benzoxazin-3-one?
The IUPAC name of 6-[2-[4-[(4-nitrophenyl)methyl]pyridin-1-ium-1-yl]acetyl]-4H-1,4-benzoxazin-3-one (CID 2396640) is 6-[2-[4-[(4-nitrophenyl)methyl]pyridin-1-ium-1-yl]acetyl]-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-[2-[4-[(4-nitrophenyl)methyl]pyridin-1-ium-1-yl]acetyl]-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 6-[2-[4-[(4-nitrophenyl)methyl]pyridin-1-ium-1-yl]acetyl]-4H-1,4-benzoxazin-3-one is O=C1COc2ccc(C(=O)C[n+]3ccc(Cc4ccc([N+](=O)[O-])cc4)cc3)cc2N1.
What is the InChIKey of 6-[2-[4-[(4-nitrophenyl)methyl]pyridin-1-ium-1-yl]acetyl]-4H-1,4-benzoxazin-3-one?
The InChIKey is FSJGYCLVIKRTEW-UHFFFAOYSA-O. The full InChI is InChI=1S/C22H17N3O5/c26-20(17-3-6-21-19(12-17)23-22(27)14-30-21)13-24-9-7-16(8-10-24)11-15-1-4-18(5-2-15)25(28)29/h1-10,12H,11,13-14H2/p+1.
What are the key properties of 6-[2-[4-[(4-nitrophenyl)methyl]pyridin-1-ium-1-yl]acetyl]-4H-1,4-benzoxazin-3-one?
6-[2-[4-[(4-nitrophenyl)methyl]pyridin-1-ium-1-yl]acetyl]-4H-1,4-benzoxazin-3-one has a molecular weight of 404.40 g/mol, XLogP of 2.69, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-[4-[(4-nitrophenyl)methyl]pyridin-1-ium-1-yl]acetyl]-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 2396640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).