[(Z)-(3-chloro-2-methyl-4-oxo-5-propan-2-ylcyclohexa-2,5-dien-1-ylidene)amino] 4-nitrobenzoate

C17H15ClN2O5 — CID 5373137

IUPAC[(Z)-(3-chloro-2-methyl-4-oxo-5-propan-2-ylcyclohexa-2,5-dien-1-ylidene)amino] 4-nitrobenzoate
SMILESCC1=C(Cl)C(=O)C(C(C)C)=C/C1=N/OC(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C17H15ClN2O5/c1-9(2)13-8-14(10(3)15(18)16(13)21)19-25-17(22)11-4-6-12(7-5-11)20(23)24/h4-9H,1-3H3/b19-14-
InChIKeyDXUGHTACHPLHAG-RGEXLXHISA-N
MW362.77 g/mol
LogP3.79
Rot. Bonds4

About [(Z)-(3-chloro-2-methyl-4-oxo-5-propan-2-ylcyclohexa-2,5-dien-1-ylidene)amino] 4-nitrobenzoate

[(Z)-(3-chloro-2-methyl-4-oxo-5-propan-2-ylcyclohexa-2,5-dien-1-ylidene)amino] 4-nitrobenzoate (PubChem CID 5373137) has the molecular formula C17H15ClN2O5 and a molecular weight of 362.77 g/mol. Its IUPAC name is [(Z)-(3-chloro-2-methyl-4-oxo-5-propan-2-ylcyclohexa-2,5-dien-1-ylidene)amino] 4-nitrobenzoate.

Molecular Properties

Compound Name[(Z)-(3-chloro-2-methyl-4-oxo-5-propan-2-ylcyclohexa-2,5-dien-1-ylidene)amino] 4-nitrobenzoate
PubChem CID5373137
Molecular FormulaC17H15ClN2O5
Molecular Weight362.77 g/mol
Exact Mass362.07
IUPAC Name[(Z)-(3-chloro-2-methyl-4-oxo-5-propan-2-ylcyclohexa-2,5-dien-1-ylidene)amino] 4-nitrobenzoate
SMILESCC1=C(Cl)C(=O)C(C(C)C)=C/C1=N/OC(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C17H15ClN2O5/c1-9(2)13-8-14(10(3)15(18)16(13)21)19-25-17(22)11-4-6-12(7-5-11)20(23)24/h4-9H,1-3H3/b19-14-
InChIKeyDXUGHTACHPLHAG-RGEXLXHISA-N
XLogP3.79
TPSA98.87 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.77
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'ene_one_hal(17)', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', '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
[(2-methyl-4-oxo-5-propan-2-ylcyclohexa-2,5-dien-1-ylidene)amino] 2,4-dinitrobenzoate
CID 5245209
[(5,5,6-trichloro-2,3-dimethyl-4-oxocyclohex-2-en-1-ylidene)amino] 4-nitrobenzoate
CID 74027991
butan-2-yl 4-nitrobenzoate
CID 591695
3-bromobutan-2-yl 4-nitrobenzoate
CID 70001751
[(1R)-1-(2-chlorophenyl)ethyl] 4-nitrobenzoate
CID 7834985
[(E)-(5-methyl-4-oxo-2-propan-2-ylcyclohexa-2,5-dien-1-ylidene)amino] 4-methoxybenzoate
CID 5396574
pentan-3-yl 4-nitrobenzoate
CID 91720901
[(E)-(3,5,6-tribromo-6-methyl-4-oxocyclohex-2-en-1-ylidene)amino] 4-nitrobenzoate
CID 23246712
[(E)-(2,3-dimethyl-4-oxocyclohexa-2,5-dien-1-ylidene)amino] 3-nitrobenzoate
CID 5455714
[(Z)-(2,5-dimethyl-4-oxocyclohexa-2,5-dien-1-ylidene)amino] 3-nitrobenzoate
CID 5396563
[(E)-(2,5-dimethyl-4-oxocyclohexa-2,5-dien-1-ylidene)amino] 2,4-dinitrobenzoate
CID 6302139

Frequently Asked Questions

What is the IUPAC name of [(Z)-(3-chloro-2-methyl-4-oxo-5-propan-2-ylcyclohexa-2,5-dien-1-ylidene)amino] 4-nitrobenzoate?
The IUPAC name of [(Z)-(3-chloro-2-methyl-4-oxo-5-propan-2-ylcyclohexa-2,5-dien-1-ylidene)amino] 4-nitrobenzoate (CID 5373137) is [(Z)-(3-chloro-2-methyl-4-oxo-5-propan-2-ylcyclohexa-2,5-dien-1-ylidene)amino] 4-nitrobenzoate.
What is the SMILES notation for [(Z)-(3-chloro-2-methyl-4-oxo-5-propan-2-ylcyclohexa-2,5-dien-1-ylidene)amino] 4-nitrobenzoate?
The canonical SMILES for [(Z)-(3-chloro-2-methyl-4-oxo-5-propan-2-ylcyclohexa-2,5-dien-1-ylidene)amino] 4-nitrobenzoate is CC1=C(Cl)C(=O)C(C(C)C)=C/C1=N/OC(=O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of [(Z)-(3-chloro-2-methyl-4-oxo-5-propan-2-ylcyclohexa-2,5-dien-1-ylidene)amino] 4-nitrobenzoate?
The InChIKey is DXUGHTACHPLHAG-RGEXLXHISA-N. The full InChI is InChI=1S/C17H15ClN2O5/c1-9(2)13-8-14(10(3)15(18)16(13)21)19-25-17(22)11-4-6-12(7-5-11)20(23)24/h4-9H,1-3H3/b19-14-.
What are the key properties of [(Z)-(3-chloro-2-methyl-4-oxo-5-propan-2-ylcyclohexa-2,5-dien-1-ylidene)amino] 4-nitrobenzoate?
[(Z)-(3-chloro-2-methyl-4-oxo-5-propan-2-ylcyclohexa-2,5-dien-1-ylidene)amino] 4-nitrobenzoate has a molecular weight of 362.77 g/mol, XLogP of 3.79, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-(3-chloro-2-methyl-4-oxo-5-propan-2-ylcyclohexa-2,5-dien-1-ylidene)amino] 4-nitrobenzoate is sourced from PubChem (CID 5373137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).