acetonitrile;(2-nitrophenyl)-phenylmethanone

C15H12N2O3 — CID 161021421

IUPACacetonitrile;(2-nitrophenyl)-phenylmethanone
SMILESCC#N.O=C(c1ccccc1)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C13H9NO3.C2H3N/c15-13(10-6-2-1-3-7-10)11-8-4-5-9-12(11)14(16)17;1-2-3/h1-9H;1H3
InChIKeyTYKPYBIYAIPFJA-UHFFFAOYSA-N
MW268.27 g/mol
LogP3.36
Rot. Bonds3

About acetonitrile;(2-nitrophenyl)-phenylmethanone

acetonitrile;(2-nitrophenyl)-phenylmethanone (PubChem CID 161021421) has the molecular formula C15H12N2O3 and a molecular weight of 268.27 g/mol. Its IUPAC name is acetonitrile;(2-nitrophenyl)-phenylmethanone.

Molecular Properties

Compound Nameacetonitrile;(2-nitrophenyl)-phenylmethanone
PubChem CID161021421
Molecular FormulaC15H12N2O3
Molecular Weight268.27 g/mol
Exact Mass268.08
IUPAC Nameacetonitrile;(2-nitrophenyl)-phenylmethanone
SMILESCC#N.O=C(c1ccccc1)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C13H9NO3.C2H3N/c15-13(10-6-2-1-3-7-10)11-8-4-5-9-12(11)14(16)17;1-2-3/h1-9H;1H3
InChIKeyTYKPYBIYAIPFJA-UHFFFAOYSA-N
XLogP3.36
TPSA84.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.27
LogP ≤ 53.36
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

acetic acid;(2-nitrophenyl)-phenylmethanone
CID 172806545
(2-nitrophenyl)-phenylmethanone;2-oxopropanoic acid
CID 174621334
methanimine;(2-nitrophenyl)-phenylmethanone
CID 174799548
isothiocyanic acid;(2-nitrophenyl)-phenylmethanone
CID 174455888
azane;carbamic acid;(2-nitrophenyl)-phenylmethanone
CID 174845274
dihydroxy(oxo)phosphanium;(2-nitrophenyl)-phenylmethanone
CID 174984132
(2-nitrophenyl)-phenylmethanone;propan-1-amine
CID 20502317
2-aminoacetic acid;(2-nitrophenyl)-phenylmethanone
CID 174848251
(2-nitrophenyl)-phenylmethanone;phenyl hydrogen carbonate
CID 174458714
(2-nitrophenyl)-phenylmethanone;3-prop-2-ynoxyprop-1-yne
CID 174938163
ethyl carbamate;(2-nitrophenyl)-phenylmethanone
CID 162206932
acetonitrile;1,2-dinitrobenzene
CID 174895848

Frequently Asked Questions

What is the IUPAC name of acetonitrile;(2-nitrophenyl)-phenylmethanone?
The IUPAC name of acetonitrile;(2-nitrophenyl)-phenylmethanone (CID 161021421) is acetonitrile;(2-nitrophenyl)-phenylmethanone.
What is the SMILES notation for acetonitrile;(2-nitrophenyl)-phenylmethanone?
The canonical SMILES for acetonitrile;(2-nitrophenyl)-phenylmethanone is CC#N.O=C(c1ccccc1)c1ccccc1[N+](=O)[O-].
What is the InChIKey of acetonitrile;(2-nitrophenyl)-phenylmethanone?
The InChIKey is TYKPYBIYAIPFJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9NO3.C2H3N/c15-13(10-6-2-1-3-7-10)11-8-4-5-9-12(11)14(16)17;1-2-3/h1-9H;1H3.
What are the key properties of acetonitrile;(2-nitrophenyl)-phenylmethanone?
acetonitrile;(2-nitrophenyl)-phenylmethanone has a molecular weight of 268.27 g/mol, XLogP of 3.36, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for acetonitrile;(2-nitrophenyl)-phenylmethanone is sourced from PubChem (CID 161021421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).