3-(2-bromo-N-ethyl-5-methyl-4-nitroanilino)propanenitrile

C12H14BrN3O2 — CID 114048051

IUPAC3-(2-bromo-N-ethyl-5-methyl-4-nitroanilino)propanenitrile
SMILESCCN(CCC#N)c1cc(C)c([N+](=O)[O-])cc1Br
InChIInChI=1S/C12H14BrN3O2/c1-3-15(6-4-5-14)12-7-9(2)11(16(17)18)8-10(12)13/h7-8H,3-4,6H2,1-2H3
InChIKeyGJLDYBHNMKOCQK-UHFFFAOYSA-N
MW312.17 g/mol
LogP3.41
Rot. Bonds5

About 3-(2-bromo-N-ethyl-5-methyl-4-nitroanilino)propanenitrile

3-(2-bromo-N-ethyl-5-methyl-4-nitroanilino)propanenitrile (PubChem CID 114048051) has the molecular formula C12H14BrN3O2 and a molecular weight of 312.17 g/mol. Its IUPAC name is 3-(2-bromo-N-ethyl-5-methyl-4-nitroanilino)propanenitrile.

Molecular Properties

Compound Name3-(2-bromo-N-ethyl-5-methyl-4-nitroanilino)propanenitrile
PubChem CID114048051
Molecular FormulaC12H14BrN3O2
Molecular Weight312.17 g/mol
Exact Mass311.03
IUPAC Name3-(2-bromo-N-ethyl-5-methyl-4-nitroanilino)propanenitrile
SMILESCCN(CCC#N)c1cc(C)c([N+](=O)[O-])cc1Br
InChIInChI=1S/C12H14BrN3O2/c1-3-15(6-4-5-14)12-7-9(2)11(16(17)18)8-10(12)13/h7-8H,3-4,6H2,1-2H3
InChIKeyGJLDYBHNMKOCQK-UHFFFAOYSA-N
XLogP3.41
TPSA70.17 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.17
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', '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

3-(5-bromo-N-ethyl-4-fluoro-2-nitroanilino)propanenitrile
CID 116736702
3-[ethyl-(6-methyl-5-nitro-2-pyridinyl)amino]propanenitrile
CID 80711760
3-[3-(chloromethyl)-N-ethyl-4-nitroanilino]propanenitrile
CID 114057853
N-(2-cyanoethyl)-N-ethyl-3-methyl-4-nitrobenzamide
CID 54993104
3-[ethyl-[5-[(1S)-1-hydroxyethyl]-3-nitrothiophen-2-yl]amino]propanenitrile
CID 113355886
3-[(4-bromo-2-nitrophenyl)methyl-ethylamino]propanenitrile
CID 114381576
1-[(2-bromo-N,5-dimethyl-4-nitroanilino)methyl]cyclopentan-1-ol
CID 103269574
3-[5-bromo-2-(bromomethyl)-N-ethylanilino]propanenitrile
CID 107081827
3-(5-chloro-N,2-dimethyl-4-nitroanilino)propanenitrile
CID 115555471
2-(cyanomethyl)-5-methyl-4-nitrobenzonitrile
CID 171031484
N'-(2-bromo-4-nitrophenyl)-N'-ethylethane-1,2-diamine
CID 114900661
3-(4-bromo-N-ethyl-5-fluoro-2-nitroanilino)propanoic acid
CID 66111819

Frequently Asked Questions

What is the IUPAC name of 3-(2-bromo-N-ethyl-5-methyl-4-nitroanilino)propanenitrile?
The IUPAC name of 3-(2-bromo-N-ethyl-5-methyl-4-nitroanilino)propanenitrile (CID 114048051) is 3-(2-bromo-N-ethyl-5-methyl-4-nitroanilino)propanenitrile.
What is the SMILES notation for 3-(2-bromo-N-ethyl-5-methyl-4-nitroanilino)propanenitrile?
The canonical SMILES for 3-(2-bromo-N-ethyl-5-methyl-4-nitroanilino)propanenitrile is CCN(CCC#N)c1cc(C)c([N+](=O)[O-])cc1Br.
What is the InChIKey of 3-(2-bromo-N-ethyl-5-methyl-4-nitroanilino)propanenitrile?
The InChIKey is GJLDYBHNMKOCQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrN3O2/c1-3-15(6-4-5-14)12-7-9(2)11(16(17)18)8-10(12)13/h7-8H,3-4,6H2,1-2H3.
What are the key properties of 3-(2-bromo-N-ethyl-5-methyl-4-nitroanilino)propanenitrile?
3-(2-bromo-N-ethyl-5-methyl-4-nitroanilino)propanenitrile has a molecular weight of 312.17 g/mol, XLogP of 3.41, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-bromo-N-ethyl-5-methyl-4-nitroanilino)propanenitrile is sourced from PubChem (CID 114048051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).