4-(cyanomethyl)-2-nitrobenzonitrile

C9H5N3O2 — CID 164597120

IUPAC4-(cyanomethyl)-2-nitrobenzonitrile
SMILESN#CCc1ccc(C#N)c([N+](=O)[O-])c1
InChIInChI=1S/C9H5N3O2/c10-4-3-7-1-2-8(6-11)9(5-7)12(13)14/h1-2,5H,3H2
InChIKeyAAMQMEGLIHWGBP-UHFFFAOYSA-N
MW187.16 g/mol
LogP1.53
Rot. Bonds2

About 4-(cyanomethyl)-2-nitrobenzonitrile

4-(cyanomethyl)-2-nitrobenzonitrile (PubChem CID 164597120) has the molecular formula C9H5N3O2 and a molecular weight of 187.16 g/mol. Its IUPAC name is 4-(cyanomethyl)-2-nitrobenzonitrile.

Molecular Properties

Compound Name4-(cyanomethyl)-2-nitrobenzonitrile
PubChem CID164597120
Molecular FormulaC9H5N3O2
Molecular Weight187.16 g/mol
Exact Mass187.04
IUPAC Name4-(cyanomethyl)-2-nitrobenzonitrile
SMILESN#CCc1ccc(C#N)c([N+](=O)[O-])c1
InChIInChI=1S/C9H5N3O2/c10-4-3-7-1-2-8(6-11)9(5-7)12(13)14/h1-2,5H,3H2
InChIKeyAAMQMEGLIHWGBP-UHFFFAOYSA-N
XLogP1.53
TPSA90.72 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.16
LogP ≤ 51.53
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

2-(4-methoxy-3,5-dinitrophenyl)acetonitrile
CID 75487655
4-[4-(aminomethyl)phenoxy]-2-nitrobenzonitrile
CID 106485588
2-[3-nitro-4-(2-phenoxyethoxy)phenyl]acetonitrile
CID 82152184
4-[4-(2-hydroxyethyl)phenoxy]-2-nitrobenzonitrile
CID 107708799
4-(cyanomethyl)-2-methoxy-6-nitrobenzonitrile
CID 171031434
4-(hydroxyamino)-2-nitrobenzonitrile
CID 130500631
4-methylsulfonyl-2-nitrobenzonitrile
CID 19837513
2-[5-(aminomethyl)-2-nitrophenyl]acetonitrile
CID 82504784
2-(4-bromo-3-methyl-5-nitrophenyl)acetonitrile
CID 118816114
2-[4-[(3-fluorophenyl)methoxy]-3-nitrophenyl]acetonitrile
CID 82152196
2-[4-[2-methylpropyl-(2-methylpropylamino)amino]-3-nitrophenyl]acetonitrile
CID 175540199
4-(3-cyanoprop-1-ynyl)-3-nitrobenzonitrile
CID 170475418

Frequently Asked Questions

What is the IUPAC name of 4-(cyanomethyl)-2-nitrobenzonitrile?
The IUPAC name of 4-(cyanomethyl)-2-nitrobenzonitrile (CID 164597120) is 4-(cyanomethyl)-2-nitrobenzonitrile.
What is the SMILES notation for 4-(cyanomethyl)-2-nitrobenzonitrile?
The canonical SMILES for 4-(cyanomethyl)-2-nitrobenzonitrile is N#CCc1ccc(C#N)c([N+](=O)[O-])c1.
What is the InChIKey of 4-(cyanomethyl)-2-nitrobenzonitrile?
The InChIKey is AAMQMEGLIHWGBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5N3O2/c10-4-3-7-1-2-8(6-11)9(5-7)12(13)14/h1-2,5H,3H2.
What are the key properties of 4-(cyanomethyl)-2-nitrobenzonitrile?
4-(cyanomethyl)-2-nitrobenzonitrile has a molecular weight of 187.16 g/mol, XLogP of 1.53, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(cyanomethyl)-2-nitrobenzonitrile is sourced from PubChem (CID 164597120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).