3-[(2-bromo-3-nitrophenyl)methyl-methylamino]-2-methylpropanenitrile

C12H14BrN3O2 — CID 114048650

IUPAC3-[(2-bromo-3-nitrophenyl)methyl-methylamino]-2-methylpropanenitrile
SMILESCC(C#N)CN(C)Cc1cccc([N+](=O)[O-])c1Br
InChIInChI=1S/C12H14BrN3O2/c1-9(6-14)7-15(2)8-10-4-3-5-11(12(10)13)16(17)18/h3-5,9H,7-8H2,1-2H3
InChIKeyJNJVGCCXVNFYFH-UHFFFAOYSA-N
MW312.17 g/mol
LogP2.95
Rot. Bonds5

About 3-[(2-bromo-3-nitrophenyl)methyl-methylamino]-2-methylpropanenitrile

3-[(2-bromo-3-nitrophenyl)methyl-methylamino]-2-methylpropanenitrile (PubChem CID 114048650) has the molecular formula C12H14BrN3O2 and a molecular weight of 312.17 g/mol. Its IUPAC name is 3-[(2-bromo-3-nitrophenyl)methyl-methylamino]-2-methylpropanenitrile.

Molecular Properties

Compound Name3-[(2-bromo-3-nitrophenyl)methyl-methylamino]-2-methylpropanenitrile
PubChem CID114048650
Molecular FormulaC12H14BrN3O2
Molecular Weight312.17 g/mol
Exact Mass311.03
IUPAC Name3-[(2-bromo-3-nitrophenyl)methyl-methylamino]-2-methylpropanenitrile
SMILESCC(C#N)CN(C)Cc1cccc([N+](=O)[O-])c1Br
InChIInChI=1S/C12H14BrN3O2/c1-9(6-14)7-15(2)8-10-4-3-5-11(12(10)13)16(17)18/h3-5,9H,7-8H2,1-2H3
InChIKeyJNJVGCCXVNFYFH-UHFFFAOYSA-N
XLogP2.95
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 ≤ 52.95
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-[(5-chloro-2-nitrophenyl)methyl-methylamino]-2-methylpropanenitrile
CID 79421061
3-[(2-amino-5-nitrophenyl)methyl-methylamino]-2-methylpropanenitrile
CID 62183356
N-[(2-bromo-3-nitrophenyl)methyl]-N-(2-methylpropyl)cyclopropanamine
CID 114048651
2-methyl-3-[methyl-[(2-methyl-3-nitrophenyl)methyl]amino]propanoic acid
CID 55007748
3-[(2-fluoro-3-methoxyphenyl)methyl-methylamino]-2-methylpropanenitrile
CID 104792113
3-[(3-bromo-4-methyl-5-nitro-2-pyridinyl)-methylamino]-2-methylpropanenitrile
CID 104507530
2-[[2-cyanopropyl(methyl)amino]methyl]benzohydrazide
CID 63583398
2-[(2-bromo-3-nitrophenyl)methyl]-2-methyl-3-oxobutanenitrile
CID 114048937
N-(2-cyanopropyl)-N-ethyl-2-methyl-3-nitrobenzenesulfonamide
CID 61384880
3-[(2,5-difluorophenyl)methyl-methylamino]-2-methylpropanenitrile
CID 55148841
1-(4-bromophenyl)-N-[(2-fluoro-3-nitrophenyl)methyl]-N-methylmethanamine
CID 107348163
1-[(2-amino-3-nitrophenyl)methyl-methylamino]-3-methoxypropan-2-ol
CID 107351197

Frequently Asked Questions

What is the IUPAC name of 3-[(2-bromo-3-nitrophenyl)methyl-methylamino]-2-methylpropanenitrile?
The IUPAC name of 3-[(2-bromo-3-nitrophenyl)methyl-methylamino]-2-methylpropanenitrile (CID 114048650) is 3-[(2-bromo-3-nitrophenyl)methyl-methylamino]-2-methylpropanenitrile.
What is the SMILES notation for 3-[(2-bromo-3-nitrophenyl)methyl-methylamino]-2-methylpropanenitrile?
The canonical SMILES for 3-[(2-bromo-3-nitrophenyl)methyl-methylamino]-2-methylpropanenitrile is CC(C#N)CN(C)Cc1cccc([N+](=O)[O-])c1Br.
What is the InChIKey of 3-[(2-bromo-3-nitrophenyl)methyl-methylamino]-2-methylpropanenitrile?
The InChIKey is JNJVGCCXVNFYFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrN3O2/c1-9(6-14)7-15(2)8-10-4-3-5-11(12(10)13)16(17)18/h3-5,9H,7-8H2,1-2H3.
What are the key properties of 3-[(2-bromo-3-nitrophenyl)methyl-methylamino]-2-methylpropanenitrile?
3-[(2-bromo-3-nitrophenyl)methyl-methylamino]-2-methylpropanenitrile has a molecular weight of 312.17 g/mol, XLogP of 2.95, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-bromo-3-nitrophenyl)methyl-methylamino]-2-methylpropanenitrile is sourced from PubChem (CID 114048650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).