N-[1-(4-bromophenyl)ethylideneamino]-4-nitroaniline

C14H12BrN3O2 — CID 607339

IUPACN-[1-(4-bromophenyl)ethylideneamino]-4-nitroaniline
SMILESCC(=NNc1ccc([N+](=O)[O-])cc1)c1ccc(Br)cc1
InChIInChI=1S/C14H12BrN3O2/c1-10(11-2-4-12(15)5-3-11)16-17-13-6-8-14(9-7-13)18(19)20/h2-9,17H,1H3
InChIKeyCKWQIRUPSJUXDK-UHFFFAOYSA-N
MW334.17 g/mol
LogP4.19
Rot. Bonds4

About N-[1-(4-bromophenyl)ethylideneamino]-4-nitroaniline

N-[1-(4-bromophenyl)ethylideneamino]-4-nitroaniline (PubChem CID 607339) has the molecular formula C14H12BrN3O2 and a molecular weight of 334.17 g/mol. Its IUPAC name is N-[1-(4-bromophenyl)ethylideneamino]-4-nitroaniline.

Molecular Properties

Compound NameN-[1-(4-bromophenyl)ethylideneamino]-4-nitroaniline
PubChem CID607339
Molecular FormulaC14H12BrN3O2
Molecular Weight334.17 g/mol
Exact Mass333.01
IUPAC NameN-[1-(4-bromophenyl)ethylideneamino]-4-nitroaniline
SMILESCC(=NNc1ccc([N+](=O)[O-])cc1)c1ccc(Br)cc1
InChIInChI=1S/C14H12BrN3O2/c1-10(11-2-4-12(15)5-3-11)16-17-13-6-8-14(9-7-13)18(19)20/h2-9,17H,1H3
InChIKeyCKWQIRUPSJUXDK-UHFFFAOYSA-N
XLogP4.19
TPSA67.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.17
LogP ≤ 54.19
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

4-nitro-N-[(Z)-1-phenylethylideneamino]aniline
CID 6104616
2-chloro-5-[2-[1-(4-nitrophenyl)ethylidene]hydrazinyl]benzoic acid
CID 4300959
(1E)-N-(4-nitrophenyl)ethanehydrazonoyl chloride
CID 6518748
N-[1-(2,4-dimethylphenyl)ethylideneamino]-4-nitroaniline
CID 3579160
2,2-dimethyl-N-(4-nitrophenyl)propanehydrazonoyl bromide
CID 71359909
N-(4-nitroanilino)ethanimidoyl cyanide
CID 150448638
N-[(Z)-1-(4-bromophenyl)ethylideneamino]-2-[(4-nitrophenyl)methylsulfanyl]acetamide
CID 92652489
4-nitro-N-[1-(5-nitrofuran-2-yl)ethylideneamino]aniline
CID 2831871
4-[2-[1-(3-nitrophenyl)ethylidene]hydrazinyl]benzoic acid
CID 3974625
1-bromo-4-nitrobenzene;ethane
CID 91498714
(1Z)-4-nitro-N-(4-nitroanilino)benzenecarboximidoyl cyanide
CID 12706509
N-[(Z)-4-methylpent-3-en-2-ylideneamino]-4-nitroaniline
CID 6373786

Frequently Asked Questions

What is the IUPAC name of N-[1-(4-bromophenyl)ethylideneamino]-4-nitroaniline?
The IUPAC name of N-[1-(4-bromophenyl)ethylideneamino]-4-nitroaniline (CID 607339) is N-[1-(4-bromophenyl)ethylideneamino]-4-nitroaniline.
What is the SMILES notation for N-[1-(4-bromophenyl)ethylideneamino]-4-nitroaniline?
The canonical SMILES for N-[1-(4-bromophenyl)ethylideneamino]-4-nitroaniline is CC(=NNc1ccc([N+](=O)[O-])cc1)c1ccc(Br)cc1.
What is the InChIKey of N-[1-(4-bromophenyl)ethylideneamino]-4-nitroaniline?
The InChIKey is CKWQIRUPSJUXDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12BrN3O2/c1-10(11-2-4-12(15)5-3-11)16-17-13-6-8-14(9-7-13)18(19)20/h2-9,17H,1H3.
What are the key properties of N-[1-(4-bromophenyl)ethylideneamino]-4-nitroaniline?
N-[1-(4-bromophenyl)ethylideneamino]-4-nitroaniline has a molecular weight of 334.17 g/mol, XLogP of 4.19, 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]-4-nitroaniline is sourced from PubChem (CID 607339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).