3-amino-2-(cyanomethyl)-6-nitrobenzonitrile

C9H6N4O2 — CID 171014437

IUPAC3-amino-2-(cyanomethyl)-6-nitrobenzonitrile
SMILESN#CCc1c(N)ccc([N+](=O)[O-])c1C#N
InChIInChI=1S/C9H6N4O2/c10-4-3-6-7(5-11)9(13(14)15)2-1-8(6)12/h1-2H,3,12H2
InChIKeyDNFLFMYDMBWUFK-UHFFFAOYSA-N
MW202.17 g/mol
LogP1.11
Rot. Bonds2

About 3-amino-2-(cyanomethyl)-6-nitrobenzonitrile

3-amino-2-(cyanomethyl)-6-nitrobenzonitrile (PubChem CID 171014437) has the molecular formula C9H6N4O2 and a molecular weight of 202.17 g/mol. Its IUPAC name is 3-amino-2-(cyanomethyl)-6-nitrobenzonitrile.

Molecular Properties

Compound Name3-amino-2-(cyanomethyl)-6-nitrobenzonitrile
PubChem CID171014437
Molecular FormulaC9H6N4O2
Molecular Weight202.17 g/mol
Exact Mass202.05
IUPAC Name3-amino-2-(cyanomethyl)-6-nitrobenzonitrile
SMILESN#CCc1c(N)ccc([N+](=O)[O-])c1C#N
InChIInChI=1S/C9H6N4O2/c10-4-3-6-7(5-11)9(13(14)15)2-1-8(6)12/h1-2H,3,12H2
InChIKeyDNFLFMYDMBWUFK-UHFFFAOYSA-N
XLogP1.11
TPSA116.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.17
LogP ≤ 51.11
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

2-amino-3-hydroxy-6-nitrobenzonitrile
CID 171018562
2-(2-bromo-3-iodo-6-nitrophenyl)acetonitrile
CID 172609382
3-amino-2-(cyanomethyl)-6-methoxybenzonitrile
CID 171013182
2-(2-nitronaphthalen-1-yl)acetonitrile
CID 11321809
2,3-diethynyl-4-nitroaniline
CID 101244562
2-(3-chloro-2-methyl-6-nitrophenyl)acetonitrile
CID 130526608
3-amino-4-nitrobenzonitrile
CID 11491982
6-amino-3-chloro-2-(cyanomethyl)benzonitrile
CID 171021926
2-(4-fluoro-2,6-dinitrophenyl)acetonitrile
CID 53399258
4-amino-3-nitrobenzonitrile
CID 595901
2-(cyanomethyl)-3-methyl-5-nitrobenzonitrile
CID 171031488
2-(4-amino-2-fluoro-3-nitrophenyl)acetonitrile
CID 131333863

Frequently Asked Questions

What is the IUPAC name of 3-amino-2-(cyanomethyl)-6-nitrobenzonitrile?
The IUPAC name of 3-amino-2-(cyanomethyl)-6-nitrobenzonitrile (CID 171014437) is 3-amino-2-(cyanomethyl)-6-nitrobenzonitrile.
What is the SMILES notation for 3-amino-2-(cyanomethyl)-6-nitrobenzonitrile?
The canonical SMILES for 3-amino-2-(cyanomethyl)-6-nitrobenzonitrile is N#CCc1c(N)ccc([N+](=O)[O-])c1C#N.
What is the InChIKey of 3-amino-2-(cyanomethyl)-6-nitrobenzonitrile?
The InChIKey is DNFLFMYDMBWUFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6N4O2/c10-4-3-6-7(5-11)9(13(14)15)2-1-8(6)12/h1-2H,3,12H2.
What are the key properties of 3-amino-2-(cyanomethyl)-6-nitrobenzonitrile?
3-amino-2-(cyanomethyl)-6-nitrobenzonitrile has a molecular weight of 202.17 g/mol, XLogP of 1.11, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-2-(cyanomethyl)-6-nitrobenzonitrile is sourced from PubChem (CID 171014437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).