[(E)-(3-bromophenyl)methylideneamino] 4-nitrobenzoate

C14H9BrN2O4 — CID 11792048

IUPAC[(E)-(3-bromophenyl)methylideneamino] 4-nitrobenzoate
SMILESO=C(O/N=C/c1cccc(Br)c1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C14H9BrN2O4/c15-12-3-1-2-10(8-12)9-16-21-14(18)11-4-6-13(7-5-11)17(19)20/h1-9H/b16-9+
InChIKeyAPUPKTUWBKVXBD-CXUHLZMHSA-N
MW349.14 g/mol
LogP3.55
Rot. Bonds4

About [(E)-(3-bromophenyl)methylideneamino] 4-nitrobenzoate

[(E)-(3-bromophenyl)methylideneamino] 4-nitrobenzoate (PubChem CID 11792048) has the molecular formula C14H9BrN2O4 and a molecular weight of 349.14 g/mol. Its IUPAC name is [(E)-(3-bromophenyl)methylideneamino] 4-nitrobenzoate.

Molecular Properties

Compound Name[(E)-(3-bromophenyl)methylideneamino] 4-nitrobenzoate
PubChem CID11792048
Molecular FormulaC14H9BrN2O4
Molecular Weight349.14 g/mol
Exact Mass347.97
IUPAC Name[(E)-(3-bromophenyl)methylideneamino] 4-nitrobenzoate
SMILESO=C(O/N=C/c1cccc(Br)c1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C14H9BrN2O4/c15-12-3-1-2-10(8-12)9-16-21-14(18)11-4-6-13(7-5-11)17(19)20/h1-9H/b16-9+
InChIKeyAPUPKTUWBKVXBD-CXUHLZMHSA-N
XLogP3.55
TPSA81.80 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.14
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

N-[(3-bromophenyl)methylideneamino]-4-nitrobenzamide
CID 3960646
[3-[[(3-bromobenzoyl)hydrazinylidene]methyl]phenyl] 4-nitrobenzoate
CID 71951586
[(4-hydroxyphenyl)methylideneamino] 3-nitrobenzoate
CID 904047
N-[(3-bromophenyl)methylideneamino]-2-(4-nitrophenyl)acetamide
CID 1353406
[(Z)-(2,4-dichlorophenyl)methylideneamino] 4-nitrobenzoate
CID 6025983
[(Z)-[(E)-4-phenylbut-3-en-2-ylidene]amino] 4-nitrobenzoate
CID 6340131
ethyl 4-[[(3-nitrophenyl)methylideneamino]oxymethyl]benzoate
CID 71833883
[2-(3-bromoanilino)-2-oxoethyl] 4-nitrobenzoate
CID 2502037
[2-methoxy-4-[[(4-nitrobenzoyl)hydrazinylidene]methyl]phenyl] 3-bromobenzoate
CID 5146529
(2,4-dibromophenyl) 4-nitrobenzoate
CID 1378798
1-[4-[[(Z)-(3-nitrophenyl)methylideneamino]oxymethyl]phenyl]ethanone
CID 9172281
[3-[[[2-(2,4,6-tribromophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-nitrobenzoate
CID 2852890

Frequently Asked Questions

What is the IUPAC name of [(E)-(3-bromophenyl)methylideneamino] 4-nitrobenzoate?
The IUPAC name of [(E)-(3-bromophenyl)methylideneamino] 4-nitrobenzoate (CID 11792048) is [(E)-(3-bromophenyl)methylideneamino] 4-nitrobenzoate.
What is the SMILES notation for [(E)-(3-bromophenyl)methylideneamino] 4-nitrobenzoate?
The canonical SMILES for [(E)-(3-bromophenyl)methylideneamino] 4-nitrobenzoate is O=C(O/N=C/c1cccc(Br)c1)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of [(E)-(3-bromophenyl)methylideneamino] 4-nitrobenzoate?
The InChIKey is APUPKTUWBKVXBD-CXUHLZMHSA-N. The full InChI is InChI=1S/C14H9BrN2O4/c15-12-3-1-2-10(8-12)9-16-21-14(18)11-4-6-13(7-5-11)17(19)20/h1-9H/b16-9+.
What are the key properties of [(E)-(3-bromophenyl)methylideneamino] 4-nitrobenzoate?
[(E)-(3-bromophenyl)methylideneamino] 4-nitrobenzoate has a molecular weight of 349.14 g/mol, XLogP of 3.55, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-(3-bromophenyl)methylideneamino] 4-nitrobenzoate is sourced from PubChem (CID 11792048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).