2-(3-aminophenyl)acetonitrile;2-(3-nitrophenyl)acetonitrile

C16H14N4O2 — CID 158393114

IUPAC2-(3-aminophenyl)acetonitrile;2-(3-nitrophenyl)acetonitrile
SMILESN#CCc1cccc(N)c1.N#CCc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C8H6N2O2.C8H8N2/c9-5-4-7-2-1-3-8(6-7)10(11)12;9-5-4-7-2-1-3-8(10)6-7/h1-3,6H,4H2;1-3,6H,4,10H2
InChIKeyGXFGPAXHYBZERC-UHFFFAOYSA-N
MW294.31 g/mol
LogP3.00
Rot. Bonds3

About 2-(3-aminophenyl)acetonitrile;2-(3-nitrophenyl)acetonitrile

2-(3-aminophenyl)acetonitrile;2-(3-nitrophenyl)acetonitrile (PubChem CID 158393114) has the molecular formula C16H14N4O2 and a molecular weight of 294.31 g/mol. Its IUPAC name is 2-(3-aminophenyl)acetonitrile;2-(3-nitrophenyl)acetonitrile.

Molecular Properties

Compound Name2-(3-aminophenyl)acetonitrile;2-(3-nitrophenyl)acetonitrile
PubChem CID158393114
Molecular FormulaC16H14N4O2
Molecular Weight294.31 g/mol
Exact Mass294.11
IUPAC Name2-(3-aminophenyl)acetonitrile;2-(3-nitrophenyl)acetonitrile
SMILESN#CCc1cccc(N)c1.N#CCc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C8H6N2O2.C8H8N2/c9-5-4-7-2-1-3-8(6-7)10(11)12;9-5-4-7-2-1-3-8(10)6-7/h1-3,6H,4H2;1-3,6H,4,10H2
InChIKeyGXFGPAXHYBZERC-UHFFFAOYSA-N
XLogP3.00
TPSA116.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.31
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', '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

cyclopropane;3-nitroaniline
CID 175468087
2-[4-methoxy-3-(3-nitrophenyl)phenyl]acetonitrile
CID 68788538
3-[(3-nitrophenyl)diazenyl]aniline
CID 54370732
sodium 2-(3-nitrophenyl)acetate
CID 20571503
2-methyl-1-(3-nitrophenyl)propan-2-amine
CID 65015484
N-[(3-aminophenyl)methyl]-3-nitrobenzenesulfonamide
CID 43593516
3-[(2-chloro-5-nitrophenoxy)methyl]aniline
CID 114308462
1,3-dinitrobenzene;3-methylaniline
CID 158923372
1-(2,2-dimethylpropyl)-3-nitrobenzene
CID 13119626
1-(2-methoxy-2-methylpropyl)-3-nitrobenzene
CID 14316807
3-(3-aminophenyl)-N-(3-nitrophenyl)propanamide
CID 115341147
(3-nitrophenyl)methanesulfonic acid;hydrochloride
CID 174623089

Frequently Asked Questions

What is the IUPAC name of 2-(3-aminophenyl)acetonitrile;2-(3-nitrophenyl)acetonitrile?
The IUPAC name of 2-(3-aminophenyl)acetonitrile;2-(3-nitrophenyl)acetonitrile (CID 158393114) is 2-(3-aminophenyl)acetonitrile;2-(3-nitrophenyl)acetonitrile.
What is the SMILES notation for 2-(3-aminophenyl)acetonitrile;2-(3-nitrophenyl)acetonitrile?
The canonical SMILES for 2-(3-aminophenyl)acetonitrile;2-(3-nitrophenyl)acetonitrile is N#CCc1cccc(N)c1.N#CCc1cccc([N+](=O)[O-])c1.
What is the InChIKey of 2-(3-aminophenyl)acetonitrile;2-(3-nitrophenyl)acetonitrile?
The InChIKey is GXFGPAXHYBZERC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6N2O2.C8H8N2/c9-5-4-7-2-1-3-8(6-7)10(11)12;9-5-4-7-2-1-3-8(10)6-7/h1-3,6H,4H2;1-3,6H,4,10H2.
What are the key properties of 2-(3-aminophenyl)acetonitrile;2-(3-nitrophenyl)acetonitrile?
2-(3-aminophenyl)acetonitrile;2-(3-nitrophenyl)acetonitrile has a molecular weight of 294.31 g/mol, XLogP of 3.00, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-aminophenyl)acetonitrile;2-(3-nitrophenyl)acetonitrile is sourced from PubChem (CID 158393114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).