[[4-oxo-3,5-di(propan-2-yl)cyclohexa-2,5-dien-1-ylidene]amino] 3-nitrobenzoate

C19H20N2O5 — CID 5244985

IUPAC[[4-oxo-3,5-di(propan-2-yl)cyclohexa-2,5-dien-1-ylidene]amino] 3-nitrobenzoate
SMILESCC(C)C1=CC(=NOC(=O)c2cccc([N+](=O)[O-])c2)C=C(C(C)C)C1=O
InChIInChI=1S/C19H20N2O5/c1-11(2)16-9-14(10-17(12(3)4)18(16)22)20-26-19(23)13-6-5-7-15(8-13)21(24)25/h5-12H,1-4H3
InChIKeyCIXHVPPYXBTFHA-UHFFFAOYSA-N
MW356.38 g/mol
LogP3.86
Rot. Bonds5

About [[4-oxo-3,5-di(propan-2-yl)cyclohexa-2,5-dien-1-ylidene]amino] 3-nitrobenzoate

[[4-oxo-3,5-di(propan-2-yl)cyclohexa-2,5-dien-1-ylidene]amino] 3-nitrobenzoate (PubChem CID 5244985) has the molecular formula C19H20N2O5 and a molecular weight of 356.38 g/mol. Its IUPAC name is [[4-oxo-3,5-di(propan-2-yl)cyclohexa-2,5-dien-1-ylidene]amino] 3-nitrobenzoate.

Molecular Properties

Compound Name[[4-oxo-3,5-di(propan-2-yl)cyclohexa-2,5-dien-1-ylidene]amino] 3-nitrobenzoate
PubChem CID5244985
Molecular FormulaC19H20N2O5
Molecular Weight356.38 g/mol
Exact Mass356.14
IUPAC Name[[4-oxo-3,5-di(propan-2-yl)cyclohexa-2,5-dien-1-ylidene]amino] 3-nitrobenzoate
SMILESCC(C)C1=CC(=NOC(=O)c2cccc([N+](=O)[O-])c2)C=C(C(C)C)C1=O
InChIInChI=1S/C19H20N2O5/c1-11(2)16-9-14(10-17(12(3)4)18(16)22)20-26-19(23)13-6-5-7-15(8-13)21(24)25/h5-12H,1-4H3
InChIKeyCIXHVPPYXBTFHA-UHFFFAOYSA-N
XLogP3.86
TPSA98.87 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.38
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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': 'oxime_2', 'substructure': 'N/A'}

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Related Compounds

3-nitro-N-[4-oxo-3,5-di(propan-2-yl)cyclohexa-2,5-dien-1-ylidene]benzamide
CID 4292835
[(Z)-(2,5-dimethyl-4-oxocyclohexa-2,5-dien-1-ylidene)amino] 3-nitrobenzoate
CID 5396563
[(E)-(2,3-dimethyl-4-oxocyclohexa-2,5-dien-1-ylidene)amino] 3-nitrobenzoate
CID 5455714
[(2-oxo-1H-indol-3-ylidene)amino] 3-nitrobenzoate
CID 136691655
(3-nitrobenzoyl) 3-nitrobenzoate
CID 11001597
[(Z)-[(1R,2S,7S,8R)-4-methyl-6-oxo-3-tricyclo[6.2.2.02,7]dodeca-4,9-dienylidene]amino] 3-nitrobenzoate
CID 98130677
[(Z)-(3-chloro-2-methyl-4-oxo-5-propan-2-ylcyclohexa-2,5-dien-1-ylidene)amino] 4-nitrobenzoate
CID 5373137
ethane;methyl 3-nitrobenzoate
CID 166455377
methyl 3-nitrobenzoate;sulfuryl dichloride
CID 160807486
3-methylbutyl 3-nitrobenzoate
CID 14027693
[(1R)-1-(4-fluorophenyl)ethyl] 3-nitrobenzoate
CID 7866027
(2-methylpropylamino) 3-nitrobenzoate
CID 91037991

Frequently Asked Questions

What is the IUPAC name of [[4-oxo-3,5-di(propan-2-yl)cyclohexa-2,5-dien-1-ylidene]amino] 3-nitrobenzoate?
The IUPAC name of [[4-oxo-3,5-di(propan-2-yl)cyclohexa-2,5-dien-1-ylidene]amino] 3-nitrobenzoate (CID 5244985) is [[4-oxo-3,5-di(propan-2-yl)cyclohexa-2,5-dien-1-ylidene]amino] 3-nitrobenzoate.
What is the SMILES notation for [[4-oxo-3,5-di(propan-2-yl)cyclohexa-2,5-dien-1-ylidene]amino] 3-nitrobenzoate?
The canonical SMILES for [[4-oxo-3,5-di(propan-2-yl)cyclohexa-2,5-dien-1-ylidene]amino] 3-nitrobenzoate is CC(C)C1=CC(=NOC(=O)c2cccc([N+](=O)[O-])c2)C=C(C(C)C)C1=O.
What is the InChIKey of [[4-oxo-3,5-di(propan-2-yl)cyclohexa-2,5-dien-1-ylidene]amino] 3-nitrobenzoate?
The InChIKey is CIXHVPPYXBTFHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N2O5/c1-11(2)16-9-14(10-17(12(3)4)18(16)22)20-26-19(23)13-6-5-7-15(8-13)21(24)25/h5-12H,1-4H3.
What are the key properties of [[4-oxo-3,5-di(propan-2-yl)cyclohexa-2,5-dien-1-ylidene]amino] 3-nitrobenzoate?
[[4-oxo-3,5-di(propan-2-yl)cyclohexa-2,5-dien-1-ylidene]amino] 3-nitrobenzoate has a molecular weight of 356.38 g/mol, XLogP of 3.86, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [[4-oxo-3,5-di(propan-2-yl)cyclohexa-2,5-dien-1-ylidene]amino] 3-nitrobenzoate is sourced from PubChem (CID 5244985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).