[(E)-[1,7,7-trimethyl-4-[(4-phenyldiazenylphenyl)carbamoyl]-2-bicyclo[2.2.1]heptanylidene]amino] 3-nitrobenzoate

C30H29N5O5 — CID 23428457

IUPAC[(E)-[1,7,7-trimethyl-4-[(4-phenyldiazenylphenyl)carbamoyl]-2-bicyclo[2.2.1]heptanylidene]amino] 3-nitrobenzoate
SMILESCC12CCC(C(=O)Nc3ccc(/N=N/c4ccccc4)cc3)(C/C1=N\OC(=O)c1cccc([N+](=O)[O-])c1)C2(C)C
InChIInChI=1S/C30H29N5O5/c1-28(2)29(3)16-17-30(28,19-25(29)34-40-26(36)20-8-7-11-24(18-20)35(38)39)27(37)31-21-12-14-23(15-13-21)33-32-22-9-5-4-6-10-22/h4-15,18H,16-17,19H2,1-3H3,(H,31,37)/b33-32+,34-25+
InChIKeyHOAISTRWTLJFDA-PARHTJLUSA-N
MW539.59 g/mol
LogP7.38
Rot. Bonds7

About [(E)-[1,7,7-trimethyl-4-[(4-phenyldiazenylphenyl)carbamoyl]-2-bicyclo[2.2.1]heptanylidene]amino] 3-nitrobenzoate

[(E)-[1,7,7-trimethyl-4-[(4-phenyldiazenylphenyl)carbamoyl]-2-bicyclo[2.2.1]heptanylidene]amino] 3-nitrobenzoate (PubChem CID 23428457) has the molecular formula C30H29N5O5 and a molecular weight of 539.59 g/mol. Its IUPAC name is [(E)-[1,7,7-trimethyl-4-[(4-phenyldiazenylphenyl)carbamoyl]-2-bicyclo[2.2.1]heptanylidene]amino] 3-nitrobenzoate.

Molecular Properties

Compound Name[(E)-[1,7,7-trimethyl-4-[(4-phenyldiazenylphenyl)carbamoyl]-2-bicyclo[2.2.1]heptanylidene]amino] 3-nitrobenzoate
PubChem CID23428457
Molecular FormulaC30H29N5O5
Molecular Weight539.59 g/mol
Exact Mass539.22
IUPAC Name[(E)-[1,7,7-trimethyl-4-[(4-phenyldiazenylphenyl)carbamoyl]-2-bicyclo[2.2.1]heptanylidene]amino] 3-nitrobenzoate
SMILESCC12CCC(C(=O)Nc3ccc(/N=N/c4ccccc4)cc3)(C/C1=N\OC(=O)c1cccc([N+](=O)[O-])c1)C2(C)C
InChIInChI=1S/C30H29N5O5/c1-28(2)29(3)16-17-30(28,19-25(29)34-40-26(36)20-8-7-11-24(18-20)35(38)39)27(37)31-21-12-14-23(15-13-21)33-32-22-9-5-4-6-10-22/h4-15,18H,16-17,19H2,1-3H3,(H,31,37)/b33-32+,34-25+
InChIKeyHOAISTRWTLJFDA-PARHTJLUSA-N
XLogP7.38
TPSA135.62 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.59
LogP ≤ 57.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', '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

[(E)-[1,7,7-trimethyl-4-[(4-phenyldiazenylphenyl)carbamoyl]-2-bicyclo[2.2.1]heptanylidene]amino] benzoate
CID 23428451
[(Z)-[4-[(3,5-dimethylphenyl)carbamoyl]-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino] 3-nitrobenzoate
CID 6198132
[[4-[(3-chloro-4-methylphenyl)carbamoyl]-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino] 3-nitrobenzoate
CID 4714441
[[4-[(2-chlorophenyl)carbamoyl]-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino] 3-nitrobenzoate
CID 4714668
[(Z)-[4-[(4-ethylphenyl)carbamoyl]-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino] 3,5-dinitrobenzoate
CID 6198195
[(Z)-[4-[(2,5-dimethylphenyl)carbamoyl]-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino] 3-nitrobenzoate
CID 6198294
[[1,7,7-trimethyl-4-[(4-methylphenyl)carbamoyl]-2-bicyclo[2.2.1]heptanylidene]amino] benzoate
CID 4714768
[[1,7,7-trimethyl-4-(naphthalen-1-ylcarbamoyl)-2-bicyclo[2.2.1]heptanylidene]amino] 3,5-dinitrobenzoate
CID 4714581
[[4-[(3,4-dimethylphenyl)carbamoyl]-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino] 4-nitrobenzoate
CID 4714379
[[4-[(3,5-dimethylphenyl)carbamoyl]-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino] 4-nitrobenzoate
CID 4714082
[(Z)-[4-[(3,4-dichlorophenyl)carbamoyl]-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino] 4-nitrobenzoate
CID 6198277
[[4-[(4-fluorophenyl)carbamoyl]-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino] 4-methylbenzoate
CID 4714797

Frequently Asked Questions

What is the IUPAC name of [(E)-[1,7,7-trimethyl-4-[(4-phenyldiazenylphenyl)carbamoyl]-2-bicyclo[2.2.1]heptanylidene]amino] 3-nitrobenzoate?
The IUPAC name of [(E)-[1,7,7-trimethyl-4-[(4-phenyldiazenylphenyl)carbamoyl]-2-bicyclo[2.2.1]heptanylidene]amino] 3-nitrobenzoate (CID 23428457) is [(E)-[1,7,7-trimethyl-4-[(4-phenyldiazenylphenyl)carbamoyl]-2-bicyclo[2.2.1]heptanylidene]amino] 3-nitrobenzoate.
What is the SMILES notation for [(E)-[1,7,7-trimethyl-4-[(4-phenyldiazenylphenyl)carbamoyl]-2-bicyclo[2.2.1]heptanylidene]amino] 3-nitrobenzoate?
The canonical SMILES for [(E)-[1,7,7-trimethyl-4-[(4-phenyldiazenylphenyl)carbamoyl]-2-bicyclo[2.2.1]heptanylidene]amino] 3-nitrobenzoate is CC12CCC(C(=O)Nc3ccc(/N=N/c4ccccc4)cc3)(C/C1=N\OC(=O)c1cccc([N+](=O)[O-])c1)C2(C)C.
What is the InChIKey of [(E)-[1,7,7-trimethyl-4-[(4-phenyldiazenylphenyl)carbamoyl]-2-bicyclo[2.2.1]heptanylidene]amino] 3-nitrobenzoate?
The InChIKey is HOAISTRWTLJFDA-PARHTJLUSA-N. The full InChI is InChI=1S/C30H29N5O5/c1-28(2)29(3)16-17-30(28,19-25(29)34-40-26(36)20-8-7-11-24(18-20)35(38)39)27(37)31-21-12-14-23(15-13-21)33-32-22-9-5-4-6-10-22/h4-15,18H,16-17,19H2,1-3H3,(H,31,37)/b33-32+,34-25+.
What are the key properties of [(E)-[1,7,7-trimethyl-4-[(4-phenyldiazenylphenyl)carbamoyl]-2-bicyclo[2.2.1]heptanylidene]amino] 3-nitrobenzoate?
[(E)-[1,7,7-trimethyl-4-[(4-phenyldiazenylphenyl)carbamoyl]-2-bicyclo[2.2.1]heptanylidene]amino] 3-nitrobenzoate has a molecular weight of 539.59 g/mol, XLogP of 7.38, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-[1,7,7-trimethyl-4-[(4-phenyldiazenylphenyl)carbamoyl]-2-bicyclo[2.2.1]heptanylidene]amino] 3-nitrobenzoate is sourced from PubChem (CID 23428457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).