3-nitro-N-[4-oxo-3,5-di(propan-2-yl)cyclohexa-2,5-dien-1-ylidene]benzamide

C19H20N2O4 — CID 4292835

IUPAC3-nitro-N-[4-oxo-3,5-di(propan-2-yl)cyclohexa-2,5-dien-1-ylidene]benzamide
SMILESCC(C)C1=CC(=NC(=O)c2cccc([N+](=O)[O-])c2)C=C(C(C)C)C1=O
InChIInChI=1S/C19H20N2O4/c1-11(2)16-9-14(10-17(12(3)4)18(16)22)20-19(23)13-6-5-7-15(8-13)21(24)25/h5-12H,1-4H3
InChIKeyZTOANHWJNBZXGO-UHFFFAOYSA-N
MW340.38 g/mol
LogP3.92
Rot. Bonds4

About 3-nitro-N-[4-oxo-3,5-di(propan-2-yl)cyclohexa-2,5-dien-1-ylidene]benzamide

3-nitro-N-[4-oxo-3,5-di(propan-2-yl)cyclohexa-2,5-dien-1-ylidene]benzamide (PubChem CID 4292835) has the molecular formula C19H20N2O4 and a molecular weight of 340.38 g/mol. Its IUPAC name is 3-nitro-N-[4-oxo-3,5-di(propan-2-yl)cyclohexa-2,5-dien-1-ylidene]benzamide.

Molecular Properties

Compound Name3-nitro-N-[4-oxo-3,5-di(propan-2-yl)cyclohexa-2,5-dien-1-ylidene]benzamide
PubChem CID4292835
Molecular FormulaC19H20N2O4
Molecular Weight340.38 g/mol
Exact Mass340.14
IUPAC Name3-nitro-N-[4-oxo-3,5-di(propan-2-yl)cyclohexa-2,5-dien-1-ylidene]benzamide
SMILESCC(C)C1=CC(=NC(=O)c2cccc([N+](=O)[O-])c2)C=C(C(C)C)C1=O
InChIInChI=1S/C19H20N2O4/c1-11(2)16-9-14(10-17(12(3)4)18(16)22)20-19(23)13-6-5-7-15(8-13)21(24)25/h5-12H,1-4H3
InChIKeyZTOANHWJNBZXGO-UHFFFAOYSA-N
XLogP3.92
TPSA89.64 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.38
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[[4-oxo-3,5-di(propan-2-yl)cyclohexa-2,5-dien-1-ylidene]amino] 3-nitrobenzoate
CID 5244985
N-[4-hydroxy-3,5-di(propan-2-yl)phenyl]imino-3-nitrobenzamide
CID 3490903
3-nitrobenzoyl iodide
CID 87511250
N-(methyl-oxo-phenyl-λ6-sulfanylidene)-3-nitrobenzamide
CID 122208395
3-nitro-N-(4-oxo-2,3,5,9a-tetrahydro-1H-cyclopenta[c]quinolin-7-ylidene)benzamide
CID 137260309
2-(tert-butylamino)-1-(3-nitrophenyl)propan-1-one
CID 45141378
3-nitro-N-[1-(1H-pyrazol-4-yl)ethyl]benzamide
CID 103856378
1-(3-nitrophenyl)-2-pyridin-4-ylpropan-1-one
CID 66469823
3-methyl-4-(3-nitrophenyl)-4-oxobutanenitrile
CID 22768930
N-[2-methylsulfonyl-1-(3-nitrophenyl)propylidene]hydroxylamine
CID 131849888
cycloheptane;1-(3-nitrophenyl)ethanone
CID 142103484
N-(1-hydroxypropan-2-yl)-3-nitrobenzamide
CID 18712222

Frequently Asked Questions

What is the IUPAC name of 3-nitro-N-[4-oxo-3,5-di(propan-2-yl)cyclohexa-2,5-dien-1-ylidene]benzamide?
The IUPAC name of 3-nitro-N-[4-oxo-3,5-di(propan-2-yl)cyclohexa-2,5-dien-1-ylidene]benzamide (CID 4292835) is 3-nitro-N-[4-oxo-3,5-di(propan-2-yl)cyclohexa-2,5-dien-1-ylidene]benzamide.
What is the SMILES notation for 3-nitro-N-[4-oxo-3,5-di(propan-2-yl)cyclohexa-2,5-dien-1-ylidene]benzamide?
The canonical SMILES for 3-nitro-N-[4-oxo-3,5-di(propan-2-yl)cyclohexa-2,5-dien-1-ylidene]benzamide is CC(C)C1=CC(=NC(=O)c2cccc([N+](=O)[O-])c2)C=C(C(C)C)C1=O.
What is the InChIKey of 3-nitro-N-[4-oxo-3,5-di(propan-2-yl)cyclohexa-2,5-dien-1-ylidene]benzamide?
The InChIKey is ZTOANHWJNBZXGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N2O4/c1-11(2)16-9-14(10-17(12(3)4)18(16)22)20-19(23)13-6-5-7-15(8-13)21(24)25/h5-12H,1-4H3.
What are the key properties of 3-nitro-N-[4-oxo-3,5-di(propan-2-yl)cyclohexa-2,5-dien-1-ylidene]benzamide?
3-nitro-N-[4-oxo-3,5-di(propan-2-yl)cyclohexa-2,5-dien-1-ylidene]benzamide has a molecular weight of 340.38 g/mol, XLogP of 3.92, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-nitro-N-[4-oxo-3,5-di(propan-2-yl)cyclohexa-2,5-dien-1-ylidene]benzamide is sourced from PubChem (CID 4292835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).