3-(5-bromo-N-methyl-2-nitroanilino)butanenitrile

C11H12BrN3O2 — CID 65341860

IUPAC3-(5-bromo-N-methyl-2-nitroanilino)butanenitrile
SMILESCC(CC#N)N(C)c1cc(Br)ccc1[N+](=O)[O-]
InChIInChI=1S/C11H12BrN3O2/c1-8(5-6-13)14(2)11-7-9(12)3-4-10(11)15(16)17/h3-4,7-8H,5H2,1-2H3
InChIKeyFHLDJOBWSDFLDU-UHFFFAOYSA-N
MW298.14 g/mol
LogP3.10
Rot. Bonds4

About 3-(5-bromo-N-methyl-2-nitroanilino)butanenitrile

3-(5-bromo-N-methyl-2-nitroanilino)butanenitrile (PubChem CID 65341860) has the molecular formula C11H12BrN3O2 and a molecular weight of 298.14 g/mol. Its IUPAC name is 3-(5-bromo-N-methyl-2-nitroanilino)butanenitrile.

Molecular Properties

Compound Name3-(5-bromo-N-methyl-2-nitroanilino)butanenitrile
PubChem CID65341860
Molecular FormulaC11H12BrN3O2
Molecular Weight298.14 g/mol
Exact Mass297.01
IUPAC Name3-(5-bromo-N-methyl-2-nitroanilino)butanenitrile
SMILESCC(CC#N)N(C)c1cc(Br)ccc1[N+](=O)[O-]
InChIInChI=1S/C11H12BrN3O2/c1-8(5-6-13)14(2)11-7-9(12)3-4-10(11)15(16)17/h3-4,7-8H,5H2,1-2H3
InChIKeyFHLDJOBWSDFLDU-UHFFFAOYSA-N
XLogP3.10
TPSA70.17 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.14
LogP ≤ 53.10
H-Bond Donors ≤ 50
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-(2-amino-5-bromo-N-methylanilino)butanenitrile
CID 65342249
5-bromo-N-(1-cyanopropan-2-yl)-N-methyl-2-nitrobenzenesulfonamide
CID 63224473
3-[4-(1-hydroxyethyl)-N-methyl-2-nitroanilino]butanenitrile
CID 63223254
(2R)-2-(4-bromo-N-methyl-2-nitroanilino)propan-1-ol
CID 97020173
3-[methyl-(3-nitro-4-pyridinyl)amino]butanenitrile
CID 63228305
3-[(6-amino-3-nitro-2-pyridinyl)-methylamino]butanenitrile
CID 80828258
3-[4-bromo-2-(1-hydroxyethyl)-N-methylanilino]butanenitrile
CID 82970578
3-(2-fluoro-N-methyl-4-nitroanilino)butanenitrile
CID 63228350
3-[methyl-[5-nitro-2-(trifluoromethyl)-4-pyridinyl]amino]butanenitrile
CID 106748656
3-(3-ethoxy-N-methyl-4-nitroanilino)butanenitrile
CID 63672083
N-(5-bromo-2-nitrophenyl)-N-methylmethanesulfinamide
CID 142334328
4-(5-bromo-N-methyl-2-nitroanilino)benzonitrile
CID 65341813

Frequently Asked Questions

What is the IUPAC name of 3-(5-bromo-N-methyl-2-nitroanilino)butanenitrile?
The IUPAC name of 3-(5-bromo-N-methyl-2-nitroanilino)butanenitrile (CID 65341860) is 3-(5-bromo-N-methyl-2-nitroanilino)butanenitrile.
What is the SMILES notation for 3-(5-bromo-N-methyl-2-nitroanilino)butanenitrile?
The canonical SMILES for 3-(5-bromo-N-methyl-2-nitroanilino)butanenitrile is CC(CC#N)N(C)c1cc(Br)ccc1[N+](=O)[O-].
What is the InChIKey of 3-(5-bromo-N-methyl-2-nitroanilino)butanenitrile?
The InChIKey is FHLDJOBWSDFLDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrN3O2/c1-8(5-6-13)14(2)11-7-9(12)3-4-10(11)15(16)17/h3-4,7-8H,5H2,1-2H3.
What are the key properties of 3-(5-bromo-N-methyl-2-nitroanilino)butanenitrile?
3-(5-bromo-N-methyl-2-nitroanilino)butanenitrile has a molecular weight of 298.14 g/mol, XLogP of 3.10, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-bromo-N-methyl-2-nitroanilino)butanenitrile is sourced from PubChem (CID 65341860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).