(6E)-2-methoxy-6-[(2E)-2-(5-methylphenanthridin-6-ylidene)ethylidene]-4-nitrocyclohexa-2,4-dien-1-one

C23H18N2O4 — CID 45023199

IUPAC(6E)-2-methoxy-6-[(2E)-2-(5-methylphenanthridin-6-ylidene)ethylidene]-4-nitrocyclohexa-2,4-dien-1-one
SMILESCOC1=CC([N+](=O)[O-])=C/C(=C\C=C2/c3ccccc3-c3ccccc3N2C)C1=O
InChIInChI=1S/C23H18N2O4/c1-24-20-10-6-5-9-18(20)17-7-3-4-8-19(17)21(24)12-11-15-13-16(25(27)28)14-22(29-2)23(15)26/h3-14H,1-2H3/b15-11+,21-12+
InChIKeyZFPIJTBWYYZJOO-BLXLCHOJSA-N
MW386.41 g/mol
LogP4.34
Rot. Bonds3

About (6E)-2-methoxy-6-[(2E)-2-(5-methylphenanthridin-6-ylidene)ethylidene]-4-nitrocyclohexa-2,4-dien-1-one

(6E)-2-methoxy-6-[(2E)-2-(5-methylphenanthridin-6-ylidene)ethylidene]-4-nitrocyclohexa-2,4-dien-1-one (PubChem CID 45023199) has the molecular formula C23H18N2O4 and a molecular weight of 386.41 g/mol. Its IUPAC name is (6E)-2-methoxy-6-[(2E)-2-(5-methylphenanthridin-6-ylidene)ethylidene]-4-nitrocyclohexa-2,4-dien-1-one.

Molecular Properties

Compound Name(6E)-2-methoxy-6-[(2E)-2-(5-methylphenanthridin-6-ylidene)ethylidene]-4-nitrocyclohexa-2,4-dien-1-one
PubChem CID45023199
Molecular FormulaC23H18N2O4
Molecular Weight386.41 g/mol
Exact Mass386.13
IUPAC Name(6E)-2-methoxy-6-[(2E)-2-(5-methylphenanthridin-6-ylidene)ethylidene]-4-nitrocyclohexa-2,4-dien-1-one
SMILESCOC1=CC([N+](=O)[O-])=C/C(=C\C=C2/c3ccccc3-c3ccccc3N2C)C1=O
InChIInChI=1S/C23H18N2O4/c1-24-20-10-6-5-9-18(20)17-7-3-4-8-19(17)21(24)12-11-15-13-16(25(27)28)14-22(29-2)23(15)26/h3-14H,1-2H3/b15-11+,21-12+
InChIKeyZFPIJTBWYYZJOO-BLXLCHOJSA-N
XLogP4.34
TPSA72.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.41
LogP ≤ 54.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (6E)-2-methoxy-6-[(2E)-2-(5-methylphenanthridin-6-ylidene)ethylidene]-4-nitrocyclohexa-2,4-dien-1-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

(6E)-2-bromo-4-nitro-6-[(2Z)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]cyclohexa-2,4-dien-1-one
CID 6536734
(6E)-4-nitro-6-[(2E)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]cyclohexa-2,4-dien-1-one
CID 59427155
(6Z)-4-nitro-6-[(2Z)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]cyclohexa-2,4-dien-1-one
CID 15434353
2,6-dimethoxy-4-[[(2-nitrophenyl)diazenyl]methylidene]cyclohexa-2,5-dien-1-one
CID 59638937
8-hydroxy-2-methoxynaphthalene-1,4-dione
CID 609303
6-[(2E)-3,3-dimethyl-2-[(2Z)-2-(3-nitro-6-oxocyclohexa-2,4-dien-1-ylidene)ethylidene]indol-1-yl]hexyl-trimethylazanium
CID 177483210
(2E)-1-methyl-2-[(1-methylpyridin-1-ium-4-yl)methylidene]indol-3-one
CID 14297753
(2E)-1-methyl-2-[nitro-(4-propan-2-ylphenyl)methylidene]indol-3-one
CID 56698261
(2E)-2-[(4-chlorophenyl)methylidene]-1-methylindol-3-one
CID 12825920
3-methoxyimino-1-methylindol-2-one
CID 2729193
(3Z)-1-methyl-3-[(4-nitrophenyl)-phenylmethylidene]indol-2-one
CID 102500179
(2E)-1-acetyl-2-[(3-methoxy-2-nitrophenyl)methylidene]indol-3-one
CID 10520965

Frequently Asked Questions

What is the IUPAC name of (6E)-2-methoxy-6-[(2E)-2-(5-methylphenanthridin-6-ylidene)ethylidene]-4-nitrocyclohexa-2,4-dien-1-one?
The IUPAC name of (6E)-2-methoxy-6-[(2E)-2-(5-methylphenanthridin-6-ylidene)ethylidene]-4-nitrocyclohexa-2,4-dien-1-one (CID 45023199) is (6E)-2-methoxy-6-[(2E)-2-(5-methylphenanthridin-6-ylidene)ethylidene]-4-nitrocyclohexa-2,4-dien-1-one.
What is the SMILES notation for (6E)-2-methoxy-6-[(2E)-2-(5-methylphenanthridin-6-ylidene)ethylidene]-4-nitrocyclohexa-2,4-dien-1-one?
The canonical SMILES for (6E)-2-methoxy-6-[(2E)-2-(5-methylphenanthridin-6-ylidene)ethylidene]-4-nitrocyclohexa-2,4-dien-1-one is COC1=CC([N+](=O)[O-])=C/C(=C\C=C2/c3ccccc3-c3ccccc3N2C)C1=O.
What is the InChIKey of (6E)-2-methoxy-6-[(2E)-2-(5-methylphenanthridin-6-ylidene)ethylidene]-4-nitrocyclohexa-2,4-dien-1-one?
The InChIKey is ZFPIJTBWYYZJOO-BLXLCHOJSA-N. The full InChI is InChI=1S/C23H18N2O4/c1-24-20-10-6-5-9-18(20)17-7-3-4-8-19(17)21(24)12-11-15-13-16(25(27)28)14-22(29-2)23(15)26/h3-14H,1-2H3/b15-11+,21-12+.
What are the key properties of (6E)-2-methoxy-6-[(2E)-2-(5-methylphenanthridin-6-ylidene)ethylidene]-4-nitrocyclohexa-2,4-dien-1-one?
(6E)-2-methoxy-6-[(2E)-2-(5-methylphenanthridin-6-ylidene)ethylidene]-4-nitrocyclohexa-2,4-dien-1-one has a molecular weight of 386.41 g/mol, XLogP of 4.34, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6E)-2-methoxy-6-[(2E)-2-(5-methylphenanthridin-6-ylidene)ethylidene]-4-nitrocyclohexa-2,4-dien-1-one is sourced from PubChem (CID 45023199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).