2-[5-(1,3-dioxolan-2-yl)-2-nitrophenyl]acetonitrile

C11H10N2O4 — CID 51060011

IUPAC2-[5-(1,3-dioxolan-2-yl)-2-nitrophenyl]acetonitrile
SMILESN#CCc1cc(C2OCCO2)ccc1[N+](=O)[O-]
InChIInChI=1S/C11H10N2O4/c12-4-3-8-7-9(11-16-5-6-17-11)1-2-10(8)13(14)15/h1-2,7,11H,3,5-6H2
InChIKeyAEQVRNHZOVLETE-UHFFFAOYSA-N
MW234.21 g/mol
LogP1.71
Rot. Bonds3

About 2-[5-(1,3-dioxolan-2-yl)-2-nitrophenyl]acetonitrile

2-[5-(1,3-dioxolan-2-yl)-2-nitrophenyl]acetonitrile (PubChem CID 51060011) has the molecular formula C11H10N2O4 and a molecular weight of 234.21 g/mol. Its IUPAC name is 2-[5-(1,3-dioxolan-2-yl)-2-nitrophenyl]acetonitrile.

Molecular Properties

Compound Name2-[5-(1,3-dioxolan-2-yl)-2-nitrophenyl]acetonitrile
PubChem CID51060011
Molecular FormulaC11H10N2O4
Molecular Weight234.21 g/mol
Exact Mass234.06
IUPAC Name2-[5-(1,3-dioxolan-2-yl)-2-nitrophenyl]acetonitrile
SMILESN#CCc1cc(C2OCCO2)ccc1[N+](=O)[O-]
InChIInChI=1S/C11H10N2O4/c12-4-3-8-7-9(11-16-5-6-17-11)1-2-10(8)13(14)15/h1-2,7,11H,3,5-6H2
InChIKeyAEQVRNHZOVLETE-UHFFFAOYSA-N
XLogP1.71
TPSA85.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.21
LogP ≤ 51.71
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-(5-tert-butyl-2-nitrophenyl)acetonitrile
CID 13265166
2-[5-(aminomethyl)-2-nitrophenyl]acetonitrile
CID 82504784
2-(2-nitro-5-phenylsulfanylphenyl)acetonitrile
CID 11011052
2-(4,5-dihydroxy-2-nitrophenyl)acetonitrile
CID 10921393
2-(2,4-dinitrophenyl)acetonitrile
CID 5129344
2-(4-methyl-2-nitrophenyl)acetonitrile
CID 24729525
4-(1,3-dioxolan-2-yl)-2-methylbenzonitrile
CID 90356175
2-(cyanomethyl)-5-nitro-4-(trifluoromethyl)benzonitrile
CID 170996488
2-chloro-5-(1,3-dioxolan-2-yl)-3-nitropyridine
CID 118585912
2-(4-methoxy-2-nitrophenyl)acetonitrile
CID 11183126
2-(cyanomethyl)-5-methyl-4-nitrobenzonitrile
CID 171031484
2-(2,6-difluoro-3-nitrophenyl)-1,3-dioxolane
CID 118095403

Frequently Asked Questions

What is the IUPAC name of 2-[5-(1,3-dioxolan-2-yl)-2-nitrophenyl]acetonitrile?
The IUPAC name of 2-[5-(1,3-dioxolan-2-yl)-2-nitrophenyl]acetonitrile (CID 51060011) is 2-[5-(1,3-dioxolan-2-yl)-2-nitrophenyl]acetonitrile.
What is the SMILES notation for 2-[5-(1,3-dioxolan-2-yl)-2-nitrophenyl]acetonitrile?
The canonical SMILES for 2-[5-(1,3-dioxolan-2-yl)-2-nitrophenyl]acetonitrile is N#CCc1cc(C2OCCO2)ccc1[N+](=O)[O-].
What is the InChIKey of 2-[5-(1,3-dioxolan-2-yl)-2-nitrophenyl]acetonitrile?
The InChIKey is AEQVRNHZOVLETE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10N2O4/c12-4-3-8-7-9(11-16-5-6-17-11)1-2-10(8)13(14)15/h1-2,7,11H,3,5-6H2.
What are the key properties of 2-[5-(1,3-dioxolan-2-yl)-2-nitrophenyl]acetonitrile?
2-[5-(1,3-dioxolan-2-yl)-2-nitrophenyl]acetonitrile has a molecular weight of 234.21 g/mol, XLogP of 1.71, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(1,3-dioxolan-2-yl)-2-nitrophenyl]acetonitrile is sourced from PubChem (CID 51060011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).