3-bromo-4-[1-(4-nitrophenyl)ethylamino]benzonitrile

C15H12BrN3O2 — CID 43722663

IUPAC3-bromo-4-[1-(4-nitrophenyl)ethylamino]benzonitrile
SMILESCC(Nc1ccc(C#N)cc1Br)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C15H12BrN3O2/c1-10(12-3-5-13(6-4-12)19(20)21)18-15-7-2-11(9-17)8-14(15)16/h2-8,10,18H,1H3
InChIKeyWXMVXELDDSQQEL-UHFFFAOYSA-N
MW346.18 g/mol
LogP4.40
Rot. Bonds4

About 3-bromo-4-[1-(4-nitrophenyl)ethylamino]benzonitrile

3-bromo-4-[1-(4-nitrophenyl)ethylamino]benzonitrile (PubChem CID 43722663) has the molecular formula C15H12BrN3O2 and a molecular weight of 346.18 g/mol. Its IUPAC name is 3-bromo-4-[1-(4-nitrophenyl)ethylamino]benzonitrile.

Molecular Properties

Compound Name3-bromo-4-[1-(4-nitrophenyl)ethylamino]benzonitrile
PubChem CID43722663
Molecular FormulaC15H12BrN3O2
Molecular Weight346.18 g/mol
Exact Mass345.01
IUPAC Name3-bromo-4-[1-(4-nitrophenyl)ethylamino]benzonitrile
SMILESCC(Nc1ccc(C#N)cc1Br)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C15H12BrN3O2/c1-10(12-3-5-13(6-4-12)19(20)21)18-15-7-2-11(9-17)8-14(15)16/h2-8,10,18H,1H3
InChIKeyWXMVXELDDSQQEL-UHFFFAOYSA-N
XLogP4.40
TPSA78.96 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.18
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-chloro-4-[1-(4-nitrophenyl)ethylamino]benzonitrile
CID 107807208
N-[1-(4-bromophenyl)ethyl]-2-methyl-4-nitroaniline
CID 43719915
5-nitro-2-[[(1R)-1-phenylethyl]amino]benzonitrile
CID 7922994
2-[[(1S)-1-(4-nitrophenyl)ethyl]amino]pyrimidine-5-carbonitrile
CID 141139624
4-[1-(2-bromoanilino)ethyl]benzonitrile
CID 43194470
3-bromo-4-[1-(3-fluoro-4-methoxyphenyl)ethylamino]benzonitrile
CID 43722799
3-bromo-4-(3-hydroxybutan-2-ylamino)benzonitrile
CID 107789465
2,4-dibromo-N-[1-(3-nitrophenyl)ethyl]aniline
CID 43226882
3-nitro-4-[1-[4-(2,2,2-trifluoroethoxy)phenyl]ethylamino]benzonitrile
CID 133274731
3-bromo-4-[[(2S)-butan-2-yl]amino]benzonitrile
CID 93270606
3-nitro-4-[[(1R)-1-(2-oxo-1,3-dihydrobenzimidazol-5-yl)ethyl]amino]benzonitrile
CID 94146975
2-[[(1S)-1-[4-(difluoromethoxy)phenyl]ethyl]amino]-5-nitrobenzonitrile
CID 25345829

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-[1-(4-nitrophenyl)ethylamino]benzonitrile?
The IUPAC name of 3-bromo-4-[1-(4-nitrophenyl)ethylamino]benzonitrile (CID 43722663) is 3-bromo-4-[1-(4-nitrophenyl)ethylamino]benzonitrile.
What is the SMILES notation for 3-bromo-4-[1-(4-nitrophenyl)ethylamino]benzonitrile?
The canonical SMILES for 3-bromo-4-[1-(4-nitrophenyl)ethylamino]benzonitrile is CC(Nc1ccc(C#N)cc1Br)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 3-bromo-4-[1-(4-nitrophenyl)ethylamino]benzonitrile?
The InChIKey is WXMVXELDDSQQEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12BrN3O2/c1-10(12-3-5-13(6-4-12)19(20)21)18-15-7-2-11(9-17)8-14(15)16/h2-8,10,18H,1H3.
What are the key properties of 3-bromo-4-[1-(4-nitrophenyl)ethylamino]benzonitrile?
3-bromo-4-[1-(4-nitrophenyl)ethylamino]benzonitrile has a molecular weight of 346.18 g/mol, XLogP of 4.40, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-[1-(4-nitrophenyl)ethylamino]benzonitrile is sourced from PubChem (CID 43722663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).