3-[(5-chloro-2-nitrophenyl)methyl-methylamino]-2-methylpropanenitrile

C12H14ClN3O2 — CID 79421061

IUPAC3-[(5-chloro-2-nitrophenyl)methyl-methylamino]-2-methylpropanenitrile
SMILESCC(C#N)CN(C)Cc1cc(Cl)ccc1[N+](=O)[O-]
InChIInChI=1S/C12H14ClN3O2/c1-9(6-14)7-15(2)8-10-5-11(13)3-4-12(10)16(17)18/h3-5,9H,7-8H2,1-2H3
InChIKeyHLDNBHYMQBVMDD-UHFFFAOYSA-N
MW267.72 g/mol
LogP2.84
Rot. Bonds5

About 3-[(5-chloro-2-nitrophenyl)methyl-methylamino]-2-methylpropanenitrile

3-[(5-chloro-2-nitrophenyl)methyl-methylamino]-2-methylpropanenitrile (PubChem CID 79421061) has the molecular formula C12H14ClN3O2 and a molecular weight of 267.72 g/mol. Its IUPAC name is 3-[(5-chloro-2-nitrophenyl)methyl-methylamino]-2-methylpropanenitrile.

Molecular Properties

Compound Name3-[(5-chloro-2-nitrophenyl)methyl-methylamino]-2-methylpropanenitrile
PubChem CID79421061
Molecular FormulaC12H14ClN3O2
Molecular Weight267.72 g/mol
Exact Mass267.08
IUPAC Name3-[(5-chloro-2-nitrophenyl)methyl-methylamino]-2-methylpropanenitrile
SMILESCC(C#N)CN(C)Cc1cc(Cl)ccc1[N+](=O)[O-]
InChIInChI=1S/C12H14ClN3O2/c1-9(6-14)7-15(2)8-10-5-11(13)3-4-12(10)16(17)18/h3-5,9H,7-8H2,1-2H3
InChIKeyHLDNBHYMQBVMDD-UHFFFAOYSA-N
XLogP2.84
TPSA70.17 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.72
LogP ≤ 52.84
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

N'-[(5-chloro-2-nitrophenyl)methyl]-N'-methylethane-1,2-diamine
CID 79580674
3-[(2-amino-5-nitrophenyl)methyl-methylamino]-2-methylpropanenitrile
CID 62183356
3-[(2-bromo-3-nitrophenyl)methyl-methylamino]-2-methylpropanenitrile
CID 114048650
1-[(5-chloro-2-nitrophenyl)methyl-methylamino]-3-methoxypropan-2-ol
CID 79493100
4-chloro-N-(2-cyanopropyl)-N-methyl-2-nitrobenzamide
CID 47286169
2-[(5-chloro-2-nitrophenyl)methyl-methylamino]acetic acid
CID 79580061
3-[(4-chlorophenyl)methyl-methylamino]-2-methylpropanenitrile
CID 60648042
3-(5-chloro-2-nitrophenoxy)-2-methylpropanenitrile
CID 115002720
3-[(2,5-difluorophenyl)methyl-methylamino]-2-methylpropanenitrile
CID 55148841
2-(5-chloro-2-nitrophenyl)-3-methylbutanenitrile
CID 13265163
2-[(5-chloro-2-nitrophenyl)methyl-methylamino]butanoic acid
CID 79580670
2-(5-chloro-2-nitrophenoxy)propanenitrile
CID 62304498

Frequently Asked Questions

What is the IUPAC name of 3-[(5-chloro-2-nitrophenyl)methyl-methylamino]-2-methylpropanenitrile?
The IUPAC name of 3-[(5-chloro-2-nitrophenyl)methyl-methylamino]-2-methylpropanenitrile (CID 79421061) is 3-[(5-chloro-2-nitrophenyl)methyl-methylamino]-2-methylpropanenitrile.
What is the SMILES notation for 3-[(5-chloro-2-nitrophenyl)methyl-methylamino]-2-methylpropanenitrile?
The canonical SMILES for 3-[(5-chloro-2-nitrophenyl)methyl-methylamino]-2-methylpropanenitrile is CC(C#N)CN(C)Cc1cc(Cl)ccc1[N+](=O)[O-].
What is the InChIKey of 3-[(5-chloro-2-nitrophenyl)methyl-methylamino]-2-methylpropanenitrile?
The InChIKey is HLDNBHYMQBVMDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClN3O2/c1-9(6-14)7-15(2)8-10-5-11(13)3-4-12(10)16(17)18/h3-5,9H,7-8H2,1-2H3.
What are the key properties of 3-[(5-chloro-2-nitrophenyl)methyl-methylamino]-2-methylpropanenitrile?
3-[(5-chloro-2-nitrophenyl)methyl-methylamino]-2-methylpropanenitrile has a molecular weight of 267.72 g/mol, XLogP of 2.84, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-chloro-2-nitrophenyl)methyl-methylamino]-2-methylpropanenitrile is sourced from PubChem (CID 79421061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).