2-[4-(methylamino)-3-nitrophenyl]propanenitrile

C10H11N3O2 — CID 15558038

IUPAC2-[4-(methylamino)-3-nitrophenyl]propanenitrile
SMILESCNc1ccc(C(C)C#N)cc1[N+](=O)[O-]
InChIInChI=1S/C10H11N3O2/c1-7(6-11)8-3-4-9(12-2)10(5-8)13(14)15/h3-5,7,12H,1-2H3
InChIKeyGRHILOXXRNKJBB-UHFFFAOYSA-N
MW205.22 g/mol
LogP2.26
Rot. Bonds3

About 2-[4-(methylamino)-3-nitrophenyl]propanenitrile

2-[4-(methylamino)-3-nitrophenyl]propanenitrile (PubChem CID 15558038) has the molecular formula C10H11N3O2 and a molecular weight of 205.22 g/mol. Its IUPAC name is 2-[4-(methylamino)-3-nitrophenyl]propanenitrile.

Molecular Properties

Compound Name2-[4-(methylamino)-3-nitrophenyl]propanenitrile
PubChem CID15558038
Molecular FormulaC10H11N3O2
Molecular Weight205.22 g/mol
Exact Mass205.09
IUPAC Name2-[4-(methylamino)-3-nitrophenyl]propanenitrile
SMILESCNc1ccc(C(C)C#N)cc1[N+](=O)[O-]
InChIInChI=1S/C10H11N3O2/c1-7(6-11)8-3-4-9(12-2)10(5-8)13(14)15/h3-5,7,12H,1-2H3
InChIKeyGRHILOXXRNKJBB-UHFFFAOYSA-N
XLogP2.26
TPSA78.96 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.22
LogP ≤ 52.26
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

2-(4-chloro-3-nitrophenyl)propanenitrile
CID 15558037
4-(methylamino)-3-nitrobenzenethiol
CID 91728145
4-(methylamino)-3-nitrophenol
CID 22832045
3-amino-1-[4-(methylamino)-3-nitrophenyl]propane-1,2-diol
CID 170828659
4-(methylamino)-5-nitrobenzene-1,2-dicarbonitrile
CID 5296799
N,4-dimethyl-2-nitroaniline;molecular hydrogen
CID 157192400
N-(1-cyanopropan-2-yl)-N-methyl-4-(methylamino)-3-nitrobenzenesulfonamide
CID 63228502
4-azido-1-[4-(methylamino)-3-nitrophenyl]butane-1,2-diol
CID 171880103
N,N-bis(cyanomethyl)-4-(methylamino)-3-nitrobenzenesulfonamide
CID 62162655
2-[1-(4-methyl-3-nitrophenyl)ethylamino]acetonitrile
CID 84598222
S-[4-(methylamino)-3-nitrophenyl]thiohydroxylamine
CID 134333717
N-methyl-2-nitro-4-propylsulfanylaniline
CID 91622419

Frequently Asked Questions

What is the IUPAC name of 2-[4-(methylamino)-3-nitrophenyl]propanenitrile?
The IUPAC name of 2-[4-(methylamino)-3-nitrophenyl]propanenitrile (CID 15558038) is 2-[4-(methylamino)-3-nitrophenyl]propanenitrile.
What is the SMILES notation for 2-[4-(methylamino)-3-nitrophenyl]propanenitrile?
The canonical SMILES for 2-[4-(methylamino)-3-nitrophenyl]propanenitrile is CNc1ccc(C(C)C#N)cc1[N+](=O)[O-].
What is the InChIKey of 2-[4-(methylamino)-3-nitrophenyl]propanenitrile?
The InChIKey is GRHILOXXRNKJBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11N3O2/c1-7(6-11)8-3-4-9(12-2)10(5-8)13(14)15/h3-5,7,12H,1-2H3.
What are the key properties of 2-[4-(methylamino)-3-nitrophenyl]propanenitrile?
2-[4-(methylamino)-3-nitrophenyl]propanenitrile has a molecular weight of 205.22 g/mol, XLogP of 2.26, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(methylamino)-3-nitrophenyl]propanenitrile is sourced from PubChem (CID 15558038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).