[(E)-(4-bromophenyl)methylideneamino] 3,5-dinitrobenzoate

C14H8BrN3O6 — CID 6871421

IUPAC[(E)-(4-bromophenyl)methylideneamino] 3,5-dinitrobenzoate
SMILESO=C(O/N=C/c1ccc(Br)cc1)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1
InChIInChI=1S/C14H8BrN3O6/c15-11-3-1-9(2-4-11)8-16-24-14(19)10-5-12(17(20)21)7-13(6-10)18(22)23/h1-8H/b16-8+
InChIKeyPLIHQMCBPVPWFZ-LZYBPNLTSA-N
MW394.14 g/mol
LogP3.46
Rot. Bonds5

About [(E)-(4-bromophenyl)methylideneamino] 3,5-dinitrobenzoate

[(E)-(4-bromophenyl)methylideneamino] 3,5-dinitrobenzoate (PubChem CID 6871421) has the molecular formula C14H8BrN3O6 and a molecular weight of 394.14 g/mol. Its IUPAC name is [(E)-(4-bromophenyl)methylideneamino] 3,5-dinitrobenzoate.

Molecular Properties

Compound Name[(E)-(4-bromophenyl)methylideneamino] 3,5-dinitrobenzoate
PubChem CID6871421
Molecular FormulaC14H8BrN3O6
Molecular Weight394.14 g/mol
Exact Mass392.96
IUPAC Name[(E)-(4-bromophenyl)methylideneamino] 3,5-dinitrobenzoate
SMILESO=C(O/N=C/c1ccc(Br)cc1)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1
InChIInChI=1S/C14H8BrN3O6/c15-11-3-1-9(2-4-11)8-16-24-14(19)10-5-12(17(20)21)7-13(6-10)18(22)23/h1-8H/b16-8+
InChIKeyPLIHQMCBPVPWFZ-LZYBPNLTSA-N
XLogP3.46
TPSA124.94 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.14
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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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Frequently Asked Questions

What is the IUPAC name of [(E)-(4-bromophenyl)methylideneamino] 3,5-dinitrobenzoate?
The IUPAC name of [(E)-(4-bromophenyl)methylideneamino] 3,5-dinitrobenzoate (CID 6871421) is [(E)-(4-bromophenyl)methylideneamino] 3,5-dinitrobenzoate.
What is the SMILES notation for [(E)-(4-bromophenyl)methylideneamino] 3,5-dinitrobenzoate?
The canonical SMILES for [(E)-(4-bromophenyl)methylideneamino] 3,5-dinitrobenzoate is O=C(O/N=C/c1ccc(Br)cc1)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1.
What is the InChIKey of [(E)-(4-bromophenyl)methylideneamino] 3,5-dinitrobenzoate?
The InChIKey is PLIHQMCBPVPWFZ-LZYBPNLTSA-N. The full InChI is InChI=1S/C14H8BrN3O6/c15-11-3-1-9(2-4-11)8-16-24-14(19)10-5-12(17(20)21)7-13(6-10)18(22)23/h1-8H/b16-8+.
What are the key properties of [(E)-(4-bromophenyl)methylideneamino] 3,5-dinitrobenzoate?
[(E)-(4-bromophenyl)methylideneamino] 3,5-dinitrobenzoate has a molecular weight of 394.14 g/mol, XLogP of 3.46, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-(4-bromophenyl)methylideneamino] 3,5-dinitrobenzoate is sourced from PubChem (CID 6871421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).