2-(5-tert-butyl-2-nitrophenyl)acetonitrile

C12H14N2O2 — CID 13265166

IUPAC2-(5-tert-butyl-2-nitrophenyl)acetonitrile
SMILESCC(C)(C)c1ccc([N+](=O)[O-])c(CC#N)c1
InChIInChI=1S/C12H14N2O2/c1-12(2,3)10-4-5-11(14(15)16)9(8-10)6-7-13/h4-5,8H,6H2,1-3H3
InChIKeyNZXUNVPWHVSZAJ-UHFFFAOYSA-N
MW218.26 g/mol
LogP2.96
Rot. Bonds2

About 2-(5-tert-butyl-2-nitrophenyl)acetonitrile

2-(5-tert-butyl-2-nitrophenyl)acetonitrile (PubChem CID 13265166) has the molecular formula C12H14N2O2 and a molecular weight of 218.26 g/mol. Its IUPAC name is 2-(5-tert-butyl-2-nitrophenyl)acetonitrile.

Molecular Properties

Compound Name2-(5-tert-butyl-2-nitrophenyl)acetonitrile
PubChem CID13265166
Molecular FormulaC12H14N2O2
Molecular Weight218.26 g/mol
Exact Mass218.11
IUPAC Name2-(5-tert-butyl-2-nitrophenyl)acetonitrile
SMILESCC(C)(C)c1ccc([N+](=O)[O-])c(CC#N)c1
InChIInChI=1S/C12H14N2O2/c1-12(2,3)10-4-5-11(14(15)16)9(8-10)6-7-13/h4-5,8H,6H2,1-3H3
InChIKeyNZXUNVPWHVSZAJ-UHFFFAOYSA-N
XLogP2.96
TPSA66.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.26
LogP ≤ 52.96
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-[5-(aminomethyl)-2-nitrophenyl]acetonitrile
CID 82504784
2-(4-methyl-2-nitrophenyl)acetonitrile
CID 24729525
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-[5-(1,3-dioxolan-2-yl)-2-nitrophenyl]acetonitrile
CID 51060011
2-[2-bromo-3-nitro-5-(trifluoromethyl)phenyl]acetonitrile
CID 171003733
2-(cyanomethyl)-5-methyl-4-nitrobenzonitrile
CID 171031484
2-(4-methoxy-2-nitrophenyl)acetonitrile
CID 11183126
4-tert-butyl-2-nitrophenolate
CID 101202828
4-tert-butyl-1-nitro-2-propan-2-ylbenzene
CID 167337467
2-[5-bromo-2-nitro-4-(trifluoromethyl)phenyl]acetonitrile
CID 53403678

Frequently Asked Questions

What is the IUPAC name of 2-(5-tert-butyl-2-nitrophenyl)acetonitrile?
The IUPAC name of 2-(5-tert-butyl-2-nitrophenyl)acetonitrile (CID 13265166) is 2-(5-tert-butyl-2-nitrophenyl)acetonitrile.
What is the SMILES notation for 2-(5-tert-butyl-2-nitrophenyl)acetonitrile?
The canonical SMILES for 2-(5-tert-butyl-2-nitrophenyl)acetonitrile is CC(C)(C)c1ccc([N+](=O)[O-])c(CC#N)c1.
What is the InChIKey of 2-(5-tert-butyl-2-nitrophenyl)acetonitrile?
The InChIKey is NZXUNVPWHVSZAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O2/c1-12(2,3)10-4-5-11(14(15)16)9(8-10)6-7-13/h4-5,8H,6H2,1-3H3.
What are the key properties of 2-(5-tert-butyl-2-nitrophenyl)acetonitrile?
2-(5-tert-butyl-2-nitrophenyl)acetonitrile has a molecular weight of 218.26 g/mol, XLogP of 2.96, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-tert-butyl-2-nitrophenyl)acetonitrile is sourced from PubChem (CID 13265166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).