[(5,5,6-trichloro-2,3-dimethyl-4-oxocyclohex-2-en-1-ylidene)amino] 4-nitrobenzoate

C15H11Cl3N2O5 — CID 74027991

IUPAC[(5,5,6-trichloro-2,3-dimethyl-4-oxocyclohex-2-en-1-ylidene)amino] 4-nitrobenzoate
SMILESCC1=C(C)C(=NOC(=O)c2ccc([N+](=O)[O-])cc2)C(Cl)C(Cl)(Cl)C1=O
InChIInChI=1S/C15H11Cl3N2O5/c1-7-8(2)13(21)15(17,18)12(16)11(7)19-25-14(22)9-3-5-10(6-4-9)20(23)24/h3-6,12H,1-2H3
InChIKeyNCYBSIKWXMSJIW-UHFFFAOYSA-N
MW405.62 g/mol
LogP3.81
Rot. Bonds3

About [(5,5,6-trichloro-2,3-dimethyl-4-oxocyclohex-2-en-1-ylidene)amino] 4-nitrobenzoate

[(5,5,6-trichloro-2,3-dimethyl-4-oxocyclohex-2-en-1-ylidene)amino] 4-nitrobenzoate (PubChem CID 74027991) has the molecular formula C15H11Cl3N2O5 and a molecular weight of 405.62 g/mol. Its IUPAC name is [(5,5,6-trichloro-2,3-dimethyl-4-oxocyclohex-2-en-1-ylidene)amino] 4-nitrobenzoate.

Molecular Properties

Compound Name[(5,5,6-trichloro-2,3-dimethyl-4-oxocyclohex-2-en-1-ylidene)amino] 4-nitrobenzoate
PubChem CID74027991
Molecular FormulaC15H11Cl3N2O5
Molecular Weight405.62 g/mol
Exact Mass403.97
IUPAC Name[(5,5,6-trichloro-2,3-dimethyl-4-oxocyclohex-2-en-1-ylidene)amino] 4-nitrobenzoate
SMILESCC1=C(C)C(=NOC(=O)c2ccc([N+](=O)[O-])cc2)C(Cl)C(Cl)(Cl)C1=O
InChIInChI=1S/C15H11Cl3N2O5/c1-7-8(2)13(21)15(17,18)12(16)11(7)19-25-14(22)9-3-5-10(6-4-9)20(23)24/h3-6,12H,1-2H3
InChIKeyNCYBSIKWXMSJIW-UHFFFAOYSA-N
XLogP3.81
TPSA98.87 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.62
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze [(5,5,6-trichloro-2,3-dimethyl-4-oxocyclohex-2-en-1-ylidene)amino] 4-nitrobenzoate with MolForge

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Related Compounds

[(Z)-(3-chloro-2-methyl-4-oxo-5-propan-2-ylcyclohexa-2,5-dien-1-ylidene)amino] 4-nitrobenzoate
CID 5373137
[(E)-(3,5,6-tribromo-6-methyl-4-oxocyclohex-2-en-1-ylidene)amino] 4-nitrobenzoate
CID 23246712
N-[(5R,6S)-5-tert-butyl-2,3,5,6-tetrachloro-4-oxocyclohex-2-en-1-ylidene]-4-nitrobenzamide
CID 34071941
[(E)-1-methoxypropan-2-ylideneamino] 4-nitrobenzoate
CID 87841133
trimethylsilyl 4-nitrobenzoate
CID 12579305
methyl 4-(4-nitrobenzoyl)benzoate
CID 596153
pentan-3-yl 4-nitrobenzoate
CID 91720901
butan-2-yl 4-nitrobenzoate
CID 591695
[(1R,3R)-1,2,2,3-tetramethylcyclopentyl]methyl 4-nitrobenzoate
CID 7054211
2-oxobutyl 4-nitrobenzoate
CID 121296257
2-nitrosopropan-2-yl 4-nitrobenzoate
CID 58488526
3-bromobutan-2-yl 4-nitrobenzoate
CID 70001751

Frequently Asked Questions

What is the IUPAC name of [(5,5,6-trichloro-2,3-dimethyl-4-oxocyclohex-2-en-1-ylidene)amino] 4-nitrobenzoate?
The IUPAC name of [(5,5,6-trichloro-2,3-dimethyl-4-oxocyclohex-2-en-1-ylidene)amino] 4-nitrobenzoate (CID 74027991) is [(5,5,6-trichloro-2,3-dimethyl-4-oxocyclohex-2-en-1-ylidene)amino] 4-nitrobenzoate.
What is the SMILES notation for [(5,5,6-trichloro-2,3-dimethyl-4-oxocyclohex-2-en-1-ylidene)amino] 4-nitrobenzoate?
The canonical SMILES for [(5,5,6-trichloro-2,3-dimethyl-4-oxocyclohex-2-en-1-ylidene)amino] 4-nitrobenzoate is CC1=C(C)C(=NOC(=O)c2ccc([N+](=O)[O-])cc2)C(Cl)C(Cl)(Cl)C1=O.
What is the InChIKey of [(5,5,6-trichloro-2,3-dimethyl-4-oxocyclohex-2-en-1-ylidene)amino] 4-nitrobenzoate?
The InChIKey is NCYBSIKWXMSJIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11Cl3N2O5/c1-7-8(2)13(21)15(17,18)12(16)11(7)19-25-14(22)9-3-5-10(6-4-9)20(23)24/h3-6,12H,1-2H3.
What are the key properties of [(5,5,6-trichloro-2,3-dimethyl-4-oxocyclohex-2-en-1-ylidene)amino] 4-nitrobenzoate?
[(5,5,6-trichloro-2,3-dimethyl-4-oxocyclohex-2-en-1-ylidene)amino] 4-nitrobenzoate has a molecular weight of 405.62 g/mol, XLogP of 3.81, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(5,5,6-trichloro-2,3-dimethyl-4-oxocyclohex-2-en-1-ylidene)amino] 4-nitrobenzoate is sourced from PubChem (CID 74027991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).