2-(8-nitro-6H-benzo[c]chromen-6-yl)-1-phenylethanone

C21H15NO4 — CID 57341904

IUPAC2-(8-nitro-6H-benzo[c]chromen-6-yl)-1-phenylethanone
SMILESO=C(CC1Oc2ccccc2-c2ccc([N+](=O)[O-])cc21)c1ccccc1
InChIInChI=1S/C21H15NO4/c23-19(14-6-2-1-3-7-14)13-21-18-12-15(22(24)25)10-11-16(18)17-8-4-5-9-20(17)26-21/h1-12,21H,13H2
InChIKeyXNPSKMVEHVRCQD-UHFFFAOYSA-N
MW345.35 g/mol
LogP4.97
Rot. Bonds4

About 2-(8-nitro-6H-benzo[c]chromen-6-yl)-1-phenylethanone

2-(8-nitro-6H-benzo[c]chromen-6-yl)-1-phenylethanone (PubChem CID 57341904) has the molecular formula C21H15NO4 and a molecular weight of 345.35 g/mol. Its IUPAC name is 2-(8-nitro-6H-benzo[c]chromen-6-yl)-1-phenylethanone.

Molecular Properties

Compound Name2-(8-nitro-6H-benzo[c]chromen-6-yl)-1-phenylethanone
PubChem CID57341904
Molecular FormulaC21H15NO4
Molecular Weight345.35 g/mol
Exact Mass345.10
IUPAC Name2-(8-nitro-6H-benzo[c]chromen-6-yl)-1-phenylethanone
SMILESO=C(CC1Oc2ccccc2-c2ccc([N+](=O)[O-])cc21)c1ccccc1
InChIInChI=1S/C21H15NO4/c23-19(14-6-2-1-3-7-14)13-21-18-12-15(22(24)25)10-11-16(18)17-8-4-5-9-20(17)26-21/h1-12,21H,13H2
InChIKeyXNPSKMVEHVRCQD-UHFFFAOYSA-N
XLogP4.97
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.35
LogP ≤ 54.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-(8-nitro-6H-benzo[c]chromen-6-yl)-1-phenylethanone 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-[2-(4-nitrophenyl)-2-oxoethyl]-3H-2-benzofuran-1-one
CID 2731394
3-nitro-N-[4-[(3-oxo-1-benzofuran-2-yl)methylamino]butyl]benzamide
CID 70265477
1-(3-nitrophenyl)-2-[(1S,3S)-3-prop-2-enyl-1,3-dihydro-2-benzofuran-1-yl]ethanone
CID 139095424
2-(4-nitrophenyl)sulfonyl-1-phenylethanone
CID 11088058
2-(3,6-dinitrocarbazol-9-yl)-1-phenylethanone
CID 23932157
2-(2,4-dinitro-5-phenacylphenyl)-1-phenylethanone
CID 2748910
1-phenyl-2-(9H-xanthen-9-yl)ethanone
CID 12510354
2-(2-formylphenyl)-5-nitrobenzaldehyde
CID 102487108
4-[2-(3-oxo-1H-2-benzofuran-1-yl)acetyl]benzonitrile
CID 66550928
[2-(furan-2-yl)-5-nitrophenyl]-phenylmethanone
CID 168528552
3-nitro-9H-fluorene-9-carbaldehyde
CID 54060160
(3-nitrophenyl)-phenylmethanone;thiourea
CID 174541528

Frequently Asked Questions

What is the IUPAC name of 2-(8-nitro-6H-benzo[c]chromen-6-yl)-1-phenylethanone?
The IUPAC name of 2-(8-nitro-6H-benzo[c]chromen-6-yl)-1-phenylethanone (CID 57341904) is 2-(8-nitro-6H-benzo[c]chromen-6-yl)-1-phenylethanone.
What is the SMILES notation for 2-(8-nitro-6H-benzo[c]chromen-6-yl)-1-phenylethanone?
The canonical SMILES for 2-(8-nitro-6H-benzo[c]chromen-6-yl)-1-phenylethanone is O=C(CC1Oc2ccccc2-c2ccc([N+](=O)[O-])cc21)c1ccccc1.
What is the InChIKey of 2-(8-nitro-6H-benzo[c]chromen-6-yl)-1-phenylethanone?
The InChIKey is XNPSKMVEHVRCQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15NO4/c23-19(14-6-2-1-3-7-14)13-21-18-12-15(22(24)25)10-11-16(18)17-8-4-5-9-20(17)26-21/h1-12,21H,13H2.
What are the key properties of 2-(8-nitro-6H-benzo[c]chromen-6-yl)-1-phenylethanone?
2-(8-nitro-6H-benzo[c]chromen-6-yl)-1-phenylethanone has a molecular weight of 345.35 g/mol, XLogP of 4.97, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(8-nitro-6H-benzo[c]chromen-6-yl)-1-phenylethanone is sourced from PubChem (CID 57341904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).