8-nitro-2-[(E)-2-(3-nitro-4-propan-2-ylphenyl)ethenyl]quinoline

C20H17N3O4 — CID 16797010

IUPAC8-nitro-2-[(E)-2-(3-nitro-4-propan-2-ylphenyl)ethenyl]quinoline
SMILESCC(C)c1ccc(/C=C/c2ccc3cccc([N+](=O)[O-])c3n2)cc1[N+](=O)[O-]
InChIInChI=1S/C20H17N3O4/c1-13(2)17-11-7-14(12-19(17)23(26)27)6-9-16-10-8-15-4-3-5-18(22(24)25)20(15)21-16/h3-13H,1-2H3/b9-6+
InChIKeyWUHTXPBXEQDOJR-RMKNXTFCSA-N
MW363.37 g/mol
LogP5.34
Rot. Bonds5

About 8-nitro-2-[(E)-2-(3-nitro-4-propan-2-ylphenyl)ethenyl]quinoline

8-nitro-2-[(E)-2-(3-nitro-4-propan-2-ylphenyl)ethenyl]quinoline (PubChem CID 16797010) has the molecular formula C20H17N3O4 and a molecular weight of 363.37 g/mol. Its IUPAC name is 8-nitro-2-[(E)-2-(3-nitro-4-propan-2-ylphenyl)ethenyl]quinoline.

Molecular Properties

Compound Name8-nitro-2-[(E)-2-(3-nitro-4-propan-2-ylphenyl)ethenyl]quinoline
PubChem CID16797010
Molecular FormulaC20H17N3O4
Molecular Weight363.37 g/mol
Exact Mass363.12
IUPAC Name8-nitro-2-[(E)-2-(3-nitro-4-propan-2-ylphenyl)ethenyl]quinoline
SMILESCC(C)c1ccc(/C=C/c2ccc3cccc([N+](=O)[O-])c3n2)cc1[N+](=O)[O-]
InChIInChI=1S/C20H17N3O4/c1-13(2)17-11-7-14(12-19(17)23(26)27)6-9-16-10-8-15-4-3-5-18(22(24)25)20(15)21-16/h3-13H,1-2H3/b9-6+
InChIKeyWUHTXPBXEQDOJR-RMKNXTFCSA-N
XLogP5.34
TPSA99.17 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500363.37
LogP ≤ 55.34
H-Bond Donors ≤ 50
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'}

Analyze 8-nitro-2-[(E)-2-(3-nitro-4-propan-2-ylphenyl)ethenyl]quinoline 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

2-[(E)-2-(2-ethoxyphenyl)ethenyl]-8-nitroquinoline
CID 6214122
2-[(E)-2-(3-nitro-4-propan-2-ylphenyl)ethenyl]quinoline-4-carboxylic acid
CID 16959770
2-[2-(3-chloro-4,5-dimethoxyphenyl)ethenyl]-8-nitroquinoline
CID 4820170
2-[(E)-2-(2,4-dichlorophenyl)ethenyl]-8-nitroquinoline
CID 7972371
2-[(E)-2-(2,3-dimethoxyphenyl)ethenyl]-8-nitroquinoline
CID 7528482
2-[2-(2-bromo-4,5-dimethoxyphenyl)ethenyl]-8-nitroquinoline
CID 4815960
N-naphthalen-2-yl-1-(3-nitro-4-propan-2-ylphenyl)methanimine
CID 23967284
N-methyl-3-(3-nitro-4-propan-2-ylphenyl)prop-2-en-1-amine
CID 79347779
2-[(E)-2-[2,4-bis(difluoromethoxy)phenyl]ethenyl]-8-nitroquinoline
CID 7972380
3-methyl-2-[(3-nitro-4-propan-2-ylphenyl)methylidene]butan-1-amine
CID 79324034
5-[(Z)-2-(6-methyl-2-pyridinyl)ethenyl]-2-nitrophenol
CID 69157141
3-(3-nitro-4-propan-2-ylphenyl)-1-(1-propan-2-ylpyrazol-4-yl)prop-2-en-1-one
CID 76877955

Frequently Asked Questions

What is the IUPAC name of 8-nitro-2-[(E)-2-(3-nitro-4-propan-2-ylphenyl)ethenyl]quinoline?
The IUPAC name of 8-nitro-2-[(E)-2-(3-nitro-4-propan-2-ylphenyl)ethenyl]quinoline (CID 16797010) is 8-nitro-2-[(E)-2-(3-nitro-4-propan-2-ylphenyl)ethenyl]quinoline.
What is the SMILES notation for 8-nitro-2-[(E)-2-(3-nitro-4-propan-2-ylphenyl)ethenyl]quinoline?
The canonical SMILES for 8-nitro-2-[(E)-2-(3-nitro-4-propan-2-ylphenyl)ethenyl]quinoline is CC(C)c1ccc(/C=C/c2ccc3cccc([N+](=O)[O-])c3n2)cc1[N+](=O)[O-].
What is the InChIKey of 8-nitro-2-[(E)-2-(3-nitro-4-propan-2-ylphenyl)ethenyl]quinoline?
The InChIKey is WUHTXPBXEQDOJR-RMKNXTFCSA-N. The full InChI is InChI=1S/C20H17N3O4/c1-13(2)17-11-7-14(12-19(17)23(26)27)6-9-16-10-8-15-4-3-5-18(22(24)25)20(15)21-16/h3-13H,1-2H3/b9-6+.
What are the key properties of 8-nitro-2-[(E)-2-(3-nitro-4-propan-2-ylphenyl)ethenyl]quinoline?
8-nitro-2-[(E)-2-(3-nitro-4-propan-2-ylphenyl)ethenyl]quinoline has a molecular weight of 363.37 g/mol, XLogP of 5.34, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-nitro-2-[(E)-2-(3-nitro-4-propan-2-ylphenyl)ethenyl]quinoline is sourced from PubChem (CID 16797010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).