[(E)-(3,5,6-tribromo-6-methyl-4-oxocyclohex-2-en-1-ylidene)amino] 4-nitrobenzoate

C14H9Br3N2O5 — CID 23246712

IUPAC[(E)-(3,5,6-tribromo-6-methyl-4-oxocyclohex-2-en-1-ylidene)amino] 4-nitrobenzoate
SMILESCC1(Br)/C(=N/OC(=O)c2ccc([N+](=O)[O-])cc2)C=C(Br)C(=O)C1Br
InChIInChI=1S/C14H9Br3N2O5/c1-14(17)10(6-9(15)11(20)12(14)16)18-24-13(21)7-2-4-8(5-3-7)19(22)23/h2-6,12H,1H3/b18-10+
InChIKeyAUNCWXBDPKNNTA-VCHYOVAHSA-N
MW524.95 g/mol
LogP3.89
Rot. Bonds3

About [(E)-(3,5,6-tribromo-6-methyl-4-oxocyclohex-2-en-1-ylidene)amino] 4-nitrobenzoate

[(E)-(3,5,6-tribromo-6-methyl-4-oxocyclohex-2-en-1-ylidene)amino] 4-nitrobenzoate (PubChem CID 23246712) has the molecular formula C14H9Br3N2O5 and a molecular weight of 524.95 g/mol. Its IUPAC name is [(E)-(3,5,6-tribromo-6-methyl-4-oxocyclohex-2-en-1-ylidene)amino] 4-nitrobenzoate.

Molecular Properties

Compound Name[(E)-(3,5,6-tribromo-6-methyl-4-oxocyclohex-2-en-1-ylidene)amino] 4-nitrobenzoate
PubChem CID23246712
Molecular FormulaC14H9Br3N2O5
Molecular Weight524.95 g/mol
Exact Mass521.81
IUPAC Name[(E)-(3,5,6-tribromo-6-methyl-4-oxocyclohex-2-en-1-ylidene)amino] 4-nitrobenzoate
SMILESCC1(Br)/C(=N/OC(=O)c2ccc([N+](=O)[O-])cc2)C=C(Br)C(=O)C1Br
InChIInChI=1S/C14H9Br3N2O5/c1-14(17)10(6-9(15)11(20)12(14)16)18-24-13(21)7-2-4-8(5-3-7)19(22)23/h2-6,12H,1H3/b18-10+
InChIKeyAUNCWXBDPKNNTA-VCHYOVAHSA-N
XLogP3.89
TPSA98.87 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.95
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_one_hal(17)', 'substructure': 'N/A'}, {'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'}

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Related Compounds

[(5,5,6-trichloro-2,3-dimethyl-4-oxocyclohex-2-en-1-ylidene)amino] 4-nitrobenzoate
CID 74027991
[(Z)-(3-chloro-2-methyl-4-oxo-5-propan-2-ylcyclohexa-2,5-dien-1-ylidene)amino] 4-nitrobenzoate
CID 5373137
[(E)-1-methoxypropan-2-ylideneamino] 4-nitrobenzoate
CID 87841133
trimethylsilyl 4-nitrobenzoate
CID 12579305
methyl 4-(4-nitrobenzoyl)benzoate
CID 596153
acetyloxymethyl 4-nitrobenzoate
CID 141015778
[[4-[(3,5-dimethylphenyl)carbamoyl]-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino] 4-nitrobenzoate
CID 4714082
[(Z)-[amino-(4-nitrophenyl)methylidene]amino] 4-(2,5-dioxopyrrol-1-yl)benzoate
CID 19294222
[(Z)-[(E)-4-phenylbut-3-en-2-ylidene]amino] 4-nitrobenzoate
CID 6340131
[(E)-(3-bromophenyl)methylideneamino] 4-nitrobenzoate
CID 11792048
2-oxobutyl 4-nitrobenzoate
CID 121296257
3-bromobutan-2-yl 4-nitrobenzoate
CID 70001751

Frequently Asked Questions

What is the IUPAC name of [(E)-(3,5,6-tribromo-6-methyl-4-oxocyclohex-2-en-1-ylidene)amino] 4-nitrobenzoate?
The IUPAC name of [(E)-(3,5,6-tribromo-6-methyl-4-oxocyclohex-2-en-1-ylidene)amino] 4-nitrobenzoate (CID 23246712) is [(E)-(3,5,6-tribromo-6-methyl-4-oxocyclohex-2-en-1-ylidene)amino] 4-nitrobenzoate.
What is the SMILES notation for [(E)-(3,5,6-tribromo-6-methyl-4-oxocyclohex-2-en-1-ylidene)amino] 4-nitrobenzoate?
The canonical SMILES for [(E)-(3,5,6-tribromo-6-methyl-4-oxocyclohex-2-en-1-ylidene)amino] 4-nitrobenzoate is CC1(Br)/C(=N/OC(=O)c2ccc([N+](=O)[O-])cc2)C=C(Br)C(=O)C1Br.
What is the InChIKey of [(E)-(3,5,6-tribromo-6-methyl-4-oxocyclohex-2-en-1-ylidene)amino] 4-nitrobenzoate?
The InChIKey is AUNCWXBDPKNNTA-VCHYOVAHSA-N. The full InChI is InChI=1S/C14H9Br3N2O5/c1-14(17)10(6-9(15)11(20)12(14)16)18-24-13(21)7-2-4-8(5-3-7)19(22)23/h2-6,12H,1H3/b18-10+.
What are the key properties of [(E)-(3,5,6-tribromo-6-methyl-4-oxocyclohex-2-en-1-ylidene)amino] 4-nitrobenzoate?
[(E)-(3,5,6-tribromo-6-methyl-4-oxocyclohex-2-en-1-ylidene)amino] 4-nitrobenzoate has a molecular weight of 524.95 g/mol, XLogP of 3.89, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-(3,5,6-tribromo-6-methyl-4-oxocyclohex-2-en-1-ylidene)amino] 4-nitrobenzoate is sourced from PubChem (CID 23246712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).