2-(2-nitronaphthalen-1-yl)acetonitrile

C12H8N2O2 — CID 11321809

IUPAC2-(2-nitronaphthalen-1-yl)acetonitrile
SMILESN#CCc1c([N+](=O)[O-])ccc2ccccc12
InChIInChI=1S/C12H8N2O2/c13-8-7-11-10-4-2-1-3-9(10)5-6-12(11)14(15)16/h1-6H,7H2
InChIKeyQCYSOJBPXTWQNI-UHFFFAOYSA-N
MW212.21 g/mol
LogP2.81
Rot. Bonds2

About 2-(2-nitronaphthalen-1-yl)acetonitrile

2-(2-nitronaphthalen-1-yl)acetonitrile (PubChem CID 11321809) has the molecular formula C12H8N2O2 and a molecular weight of 212.21 g/mol. Its IUPAC name is 2-(2-nitronaphthalen-1-yl)acetonitrile.

Molecular Properties

Compound Name2-(2-nitronaphthalen-1-yl)acetonitrile
PubChem CID11321809
Molecular FormulaC12H8N2O2
Molecular Weight212.21 g/mol
Exact Mass212.06
IUPAC Name2-(2-nitronaphthalen-1-yl)acetonitrile
SMILESN#CCc1c([N+](=O)[O-])ccc2ccccc12
InChIInChI=1S/C12H8N2O2/c13-8-7-11-10-4-2-1-3-9(10)5-6-12(11)14(15)16/h1-6H,7H2
InChIKeyQCYSOJBPXTWQNI-UHFFFAOYSA-N
XLogP2.81
TPSA66.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.21
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-(2-bromo-3-iodo-6-nitrophenyl)acetonitrile
CID 172609382
1-nitronaphthalene;hydrate
CID 174470741
2-(2-aminonaphthalen-1-yl)acetonitrile
CID 119016645
2-(3-chloro-2-methyl-6-nitrophenyl)acetonitrile
CID 130526608
2-(3-chloro-2-methoxy-6-nitrophenyl)acetonitrile
CID 171002952
2-nitro-1-(2-nitronaphthalen-1-yl)sulfanylnaphthalene
CID 172732341
phenyl (2-nitronaphthalen-1-yl)methanesulfonate
CID 71326480
formonitrile;1-nitronaphthalene
CID 174387830
1-methoxy-2-nitronaphthalene
CID 10899709
CID 160738129
CID 160738129
1-isothiocyanato-2-nitronaphthalene
CID 21454493
azanylidyneazanium;1-nitronaphthalene;chloride
CID 23454944

Frequently Asked Questions

What is the IUPAC name of 2-(2-nitronaphthalen-1-yl)acetonitrile?
The IUPAC name of 2-(2-nitronaphthalen-1-yl)acetonitrile (CID 11321809) is 2-(2-nitronaphthalen-1-yl)acetonitrile.
What is the SMILES notation for 2-(2-nitronaphthalen-1-yl)acetonitrile?
The canonical SMILES for 2-(2-nitronaphthalen-1-yl)acetonitrile is N#CCc1c([N+](=O)[O-])ccc2ccccc12.
What is the InChIKey of 2-(2-nitronaphthalen-1-yl)acetonitrile?
The InChIKey is QCYSOJBPXTWQNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8N2O2/c13-8-7-11-10-4-2-1-3-9(10)5-6-12(11)14(15)16/h1-6H,7H2.
What are the key properties of 2-(2-nitronaphthalen-1-yl)acetonitrile?
2-(2-nitronaphthalen-1-yl)acetonitrile has a molecular weight of 212.21 g/mol, XLogP of 2.81, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-nitronaphthalen-1-yl)acetonitrile is sourced from PubChem (CID 11321809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).