N-[1-(4-bromophenyl)ethylideneamino]-3-methyl-4-nitrobenzamide

C16H14BrN3O3 — CID 4538116

IUPACN-[1-(4-bromophenyl)ethylideneamino]-3-methyl-4-nitrobenzamide
SMILESCC(=NNC(=O)c1ccc([N+](=O)[O-])c(C)c1)c1ccc(Br)cc1
InChIInChI=1S/C16H14BrN3O3/c1-10-9-13(5-8-15(10)20(22)23)16(21)19-18-11(2)12-3-6-14(17)7-4-12/h3-9H,1-2H3,(H,19,21)
InChIKeyRVYJQAJLMYHRHH-UHFFFAOYSA-N
MW376.21 g/mol
LogP3.82
Rot. Bonds4

About N-[1-(4-bromophenyl)ethylideneamino]-3-methyl-4-nitrobenzamide

N-[1-(4-bromophenyl)ethylideneamino]-3-methyl-4-nitrobenzamide (PubChem CID 4538116) has the molecular formula C16H14BrN3O3 and a molecular weight of 376.21 g/mol. Its IUPAC name is N-[1-(4-bromophenyl)ethylideneamino]-3-methyl-4-nitrobenzamide.

Molecular Properties

Compound NameN-[1-(4-bromophenyl)ethylideneamino]-3-methyl-4-nitrobenzamide
PubChem CID4538116
Molecular FormulaC16H14BrN3O3
Molecular Weight376.21 g/mol
Exact Mass375.02
IUPAC NameN-[1-(4-bromophenyl)ethylideneamino]-3-methyl-4-nitrobenzamide
SMILESCC(=NNC(=O)c1ccc([N+](=O)[O-])c(C)c1)c1ccc(Br)cc1
InChIInChI=1S/C16H14BrN3O3/c1-10-9-13(5-8-15(10)20(22)23)16(21)19-18-11(2)12-3-6-14(17)7-4-12/h3-9H,1-2H3,(H,19,21)
InChIKeyRVYJQAJLMYHRHH-UHFFFAOYSA-N
XLogP3.82
TPSA84.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.21
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(Z)-1-(4-bromophenyl)ethylideneamino]-4-methyl-3-nitrobenzamide
CID 6265756
N-[1-(4-methoxyphenyl)ethylideneamino]-3-methyl-4-nitrobenzamide
CID 4667639
N-[1-(2,4-dimethylphenyl)ethylideneamino]-3-methyl-4-nitrobenzamide
CID 3285738
3-methyl-N-(1-naphthalen-2-ylethylideneamino)-4-nitrobenzamide
CID 5109647
N'-(4-bromobenzoyl)-3-methyl-4-nitrobenzohydrazide
CID 4811360
N-[(E)-1-(3-aminophenyl)ethylideneamino]-3-methyl-4-nitrobenzamide
CID 19685688
N-[(Z)-1-(4-bromophenyl)ethylideneamino]-3-nitrobenzamide
CID 5448440
N-[(E)-1-(4-hydroxy-3-methoxyphenyl)ethylideneamino]-3-methyl-4-nitrobenzamide
CID 135683419
N-[(E)-1-(2,4-dihydroxyphenyl)ethylideneamino]-3-methyl-4-nitrobenzamide
CID 135607544
4-chloro-N-[1-(4-methylphenyl)ethylideneamino]-3-nitrobenzamide
CID 905379
N-[1-(4-ethylphenyl)ethylideneamino]-4-methyl-3-nitrobenzamide
CID 840460
N-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-3-methyl-4-nitrobenzamide
CID 135683510

Frequently Asked Questions

What is the IUPAC name of N-[1-(4-bromophenyl)ethylideneamino]-3-methyl-4-nitrobenzamide?
The IUPAC name of N-[1-(4-bromophenyl)ethylideneamino]-3-methyl-4-nitrobenzamide (CID 4538116) is N-[1-(4-bromophenyl)ethylideneamino]-3-methyl-4-nitrobenzamide.
What is the SMILES notation for N-[1-(4-bromophenyl)ethylideneamino]-3-methyl-4-nitrobenzamide?
The canonical SMILES for N-[1-(4-bromophenyl)ethylideneamino]-3-methyl-4-nitrobenzamide is CC(=NNC(=O)c1ccc([N+](=O)[O-])c(C)c1)c1ccc(Br)cc1.
What is the InChIKey of N-[1-(4-bromophenyl)ethylideneamino]-3-methyl-4-nitrobenzamide?
The InChIKey is RVYJQAJLMYHRHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14BrN3O3/c1-10-9-13(5-8-15(10)20(22)23)16(21)19-18-11(2)12-3-6-14(17)7-4-12/h3-9H,1-2H3,(H,19,21).
What are the key properties of N-[1-(4-bromophenyl)ethylideneamino]-3-methyl-4-nitrobenzamide?
N-[1-(4-bromophenyl)ethylideneamino]-3-methyl-4-nitrobenzamide has a molecular weight of 376.21 g/mol, XLogP of 3.82, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4-bromophenyl)ethylideneamino]-3-methyl-4-nitrobenzamide is sourced from PubChem (CID 4538116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).