[[1,7,7-trimethyl-4-(propan-2-ylcarbamoyl)-2-bicyclo[2.2.1]heptanylidene]amino] 4-nitrobenzoate

C21H27N3O5 — CID 4714533

IUPAC[[1,7,7-trimethyl-4-(propan-2-ylcarbamoyl)-2-bicyclo[2.2.1]heptanylidene]amino] 4-nitrobenzoate
SMILESCC(C)NC(=O)C12CCC(C)(C(=NOC(=O)c3ccc([N+](=O)[O-])cc3)C1)C2(C)C
InChIInChI=1S/C21H27N3O5/c1-13(2)22-18(26)21-11-10-20(5,19(21,3)4)16(12-21)23-29-17(25)14-6-8-15(9-7-14)24(27)28/h6-9,13H,10-12H2,1-5H3,(H,22,26)
InChIKeyCGSSJWKWWSJLRE-UHFFFAOYSA-N
MW401.46 g/mol
LogP3.85
Rot. Bonds5

About [[1,7,7-trimethyl-4-(propan-2-ylcarbamoyl)-2-bicyclo[2.2.1]heptanylidene]amino] 4-nitrobenzoate

[[1,7,7-trimethyl-4-(propan-2-ylcarbamoyl)-2-bicyclo[2.2.1]heptanylidene]amino] 4-nitrobenzoate (PubChem CID 4714533) has the molecular formula C21H27N3O5 and a molecular weight of 401.46 g/mol. Its IUPAC name is [[1,7,7-trimethyl-4-(propan-2-ylcarbamoyl)-2-bicyclo[2.2.1]heptanylidene]amino] 4-nitrobenzoate.

Molecular Properties

Compound Name[[1,7,7-trimethyl-4-(propan-2-ylcarbamoyl)-2-bicyclo[2.2.1]heptanylidene]amino] 4-nitrobenzoate
PubChem CID4714533
Molecular FormulaC21H27N3O5
Molecular Weight401.46 g/mol
Exact Mass401.20
IUPAC Name[[1,7,7-trimethyl-4-(propan-2-ylcarbamoyl)-2-bicyclo[2.2.1]heptanylidene]amino] 4-nitrobenzoate
SMILESCC(C)NC(=O)C12CCC(C)(C(=NOC(=O)c3ccc([N+](=O)[O-])cc3)C1)C2(C)C
InChIInChI=1S/C21H27N3O5/c1-13(2)22-18(26)21-11-10-20(5,19(21,3)4)16(12-21)23-29-17(25)14-6-8-15(9-7-14)24(27)28/h6-9,13H,10-12H2,1-5H3,(H,22,26)
InChIKeyCGSSJWKWWSJLRE-UHFFFAOYSA-N
XLogP3.85
TPSA110.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.46
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'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'}

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Related Compounds

[[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
[(Z)-[4-[(4-ethylphenyl)carbamoyl]-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino] 3,5-dinitrobenzoate
CID 6198195
[[1,7,7-trimethyl-4-(naphthalen-1-ylcarbamoyl)-2-bicyclo[2.2.1]heptanylidene]amino] 3,5-dinitrobenzoate
CID 4714581
[[4-[(3-chloro-4-methylphenyl)carbamoyl]-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino] 3-nitrobenzoate
CID 4714441
[(Z)-[4-[(4-chloro-2-methylphenyl)carbamoyl]-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino] 4-chloro-3-nitrobenzoate
CID 6198252
[[4-[(2-chlorophenyl)carbamoyl]-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino] 3-nitrobenzoate
CID 4714668
[(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-propan-2-ylphenyl)carbamoyl]-2-bicyclo[2.2.1]heptanylidene]amino] 4-methoxybenzoate
CID 4714499
[[1,7,7-trimethyl-4-(propan-2-ylcarbamoyl)-2-bicyclo[2.2.1]heptanylidene]amino] 2-oxochromene-3-carboxylate
CID 4714539
[(E)-[1,7,7-trimethyl-4-[(4-phenyldiazenylphenyl)carbamoyl]-2-bicyclo[2.2.1]heptanylidene]amino] 3-nitrobenzoate
CID 23428457

Frequently Asked Questions

What is the IUPAC name of [[1,7,7-trimethyl-4-(propan-2-ylcarbamoyl)-2-bicyclo[2.2.1]heptanylidene]amino] 4-nitrobenzoate?
The IUPAC name of [[1,7,7-trimethyl-4-(propan-2-ylcarbamoyl)-2-bicyclo[2.2.1]heptanylidene]amino] 4-nitrobenzoate (CID 4714533) is [[1,7,7-trimethyl-4-(propan-2-ylcarbamoyl)-2-bicyclo[2.2.1]heptanylidene]amino] 4-nitrobenzoate.
What is the SMILES notation for [[1,7,7-trimethyl-4-(propan-2-ylcarbamoyl)-2-bicyclo[2.2.1]heptanylidene]amino] 4-nitrobenzoate?
The canonical SMILES for [[1,7,7-trimethyl-4-(propan-2-ylcarbamoyl)-2-bicyclo[2.2.1]heptanylidene]amino] 4-nitrobenzoate is CC(C)NC(=O)C12CCC(C)(C(=NOC(=O)c3ccc([N+](=O)[O-])cc3)C1)C2(C)C.
What is the InChIKey of [[1,7,7-trimethyl-4-(propan-2-ylcarbamoyl)-2-bicyclo[2.2.1]heptanylidene]amino] 4-nitrobenzoate?
The InChIKey is CGSSJWKWWSJLRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O5/c1-13(2)22-18(26)21-11-10-20(5,19(21,3)4)16(12-21)23-29-17(25)14-6-8-15(9-7-14)24(27)28/h6-9,13H,10-12H2,1-5H3,(H,22,26).
What are the key properties of [[1,7,7-trimethyl-4-(propan-2-ylcarbamoyl)-2-bicyclo[2.2.1]heptanylidene]amino] 4-nitrobenzoate?
[[1,7,7-trimethyl-4-(propan-2-ylcarbamoyl)-2-bicyclo[2.2.1]heptanylidene]amino] 4-nitrobenzoate has a molecular weight of 401.46 g/mol, XLogP of 3.85, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [[1,7,7-trimethyl-4-(propan-2-ylcarbamoyl)-2-bicyclo[2.2.1]heptanylidene]amino] 4-nitrobenzoate is sourced from PubChem (CID 4714533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).