2,2-bis(2-nitrophenyl)acetonitrile

C14H9N3O4 — CID 2750302

IUPAC2,2-bis(2-nitrophenyl)acetonitrile
SMILESN#CC(c1ccccc1[N+](=O)[O-])c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C14H9N3O4/c15-9-12(10-5-1-3-7-13(10)16(18)19)11-6-2-4-8-14(11)17(20)21/h1-8,12H
InChIKeyIYERTBJQMSZVJK-UHFFFAOYSA-N
MW283.24 g/mol
LogP3.16
Rot. Bonds4

About 2,2-bis(2-nitrophenyl)acetonitrile

2,2-bis(2-nitrophenyl)acetonitrile (PubChem CID 2750302) has the molecular formula C14H9N3O4 and a molecular weight of 283.24 g/mol. Its IUPAC name is 2,2-bis(2-nitrophenyl)acetonitrile.

Molecular Properties

Compound Name2,2-bis(2-nitrophenyl)acetonitrile
PubChem CID2750302
Molecular FormulaC14H9N3O4
Molecular Weight283.24 g/mol
Exact Mass283.06
IUPAC Name2,2-bis(2-nitrophenyl)acetonitrile
SMILESN#CC(c1ccccc1[N+](=O)[O-])c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C14H9N3O4/c15-9-12(10-5-1-3-7-13(10)16(18)19)11-6-2-4-8-14(11)17(20)21/h1-8,12H
InChIKeyIYERTBJQMSZVJK-UHFFFAOYSA-N
XLogP3.16
TPSA110.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.24
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-nitro-2,1,3-benzothiadiazol-7-yl)-2-(2-nitrophenyl)acetonitrile
CID 22016149
sodium 2-(4-nitro-2,1,3-benzothiadiazol-7-yl)-2-(2-nitrophenyl)acetonitrile
CID 22508232
2-(dimethylamino)-2-(2-nitrophenyl)acetonitrile
CID 84757692
(2R)-2-(benzhydrylamino)-2-(2-nitrophenyl)acetonitrile
CID 57413320
1-(dibromomethyl)-2-nitrobenzene
CID 11066341
2-(N-hydroxyanilino)-2-(2-nitrophenyl)acetonitrile
CID 139593766
acetonitrile;1,2-dinitrobenzene
CID 174895848
2-[[cyano-(2-nitrophenyl)methyl]amino]acetic acid
CID 84816495
ethyl (2S)-2-cyano-2-(2-nitrophenyl)acetate
CID 6933994
2-(2-nitrophenyl)propanedioic acid
CID 18413218
2-(2-nitrobenzoyl)propanedinitrile
CID 71441241
2-(N-bromo-4-methylanilino)-2-(2-nitrophenyl)acetonitrile
CID 134935091

Frequently Asked Questions

What is the IUPAC name of 2,2-bis(2-nitrophenyl)acetonitrile?
The IUPAC name of 2,2-bis(2-nitrophenyl)acetonitrile (CID 2750302) is 2,2-bis(2-nitrophenyl)acetonitrile.
What is the SMILES notation for 2,2-bis(2-nitrophenyl)acetonitrile?
The canonical SMILES for 2,2-bis(2-nitrophenyl)acetonitrile is N#CC(c1ccccc1[N+](=O)[O-])c1ccccc1[N+](=O)[O-].
What is the InChIKey of 2,2-bis(2-nitrophenyl)acetonitrile?
The InChIKey is IYERTBJQMSZVJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9N3O4/c15-9-12(10-5-1-3-7-13(10)16(18)19)11-6-2-4-8-14(11)17(20)21/h1-8,12H.
What are the key properties of 2,2-bis(2-nitrophenyl)acetonitrile?
2,2-bis(2-nitrophenyl)acetonitrile has a molecular weight of 283.24 g/mol, XLogP of 3.16, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-bis(2-nitrophenyl)acetonitrile is sourced from PubChem (CID 2750302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).