(E)-3-(3,5-dimethyl-4-nitrosophenyl)prop-2-enenitrile

C11H10N2O — CID 89147123

IUPAC(E)-3-(3,5-dimethyl-4-nitrosophenyl)prop-2-enenitrile
SMILESCc1cc(/C=C/C#N)cc(C)c1N=O
InChIInChI=1S/C11H10N2O/c1-8-6-10(4-3-5-12)7-9(2)11(8)13-14/h3-4,6-7H,1-2H3/b4-3+
InChIKeyUOPGHTIWDDEDTB-ONEGZZNKSA-N
MW186.21 g/mol
LogP3.24
Rot. Bonds2

About (E)-3-(3,5-dimethyl-4-nitrosophenyl)prop-2-enenitrile

(E)-3-(3,5-dimethyl-4-nitrosophenyl)prop-2-enenitrile (PubChem CID 89147123) has the molecular formula C11H10N2O and a molecular weight of 186.21 g/mol. Its IUPAC name is (E)-3-(3,5-dimethyl-4-nitrosophenyl)prop-2-enenitrile.

Molecular Properties

Compound Name(E)-3-(3,5-dimethyl-4-nitrosophenyl)prop-2-enenitrile
PubChem CID89147123
Molecular FormulaC11H10N2O
Molecular Weight186.21 g/mol
Exact Mass186.08
IUPAC Name(E)-3-(3,5-dimethyl-4-nitrosophenyl)prop-2-enenitrile
SMILESCc1cc(/C=C/C#N)cc(C)c1N=O
InChIInChI=1S/C11H10N2O/c1-8-6-10(4-3-5-12)7-9(2)11(8)13-14/h3-4,6-7H,1-2H3/b4-3+
InChIKeyUOPGHTIWDDEDTB-ONEGZZNKSA-N
XLogP3.24
TPSA53.22 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.21
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-3-(3,5-dimethyl-4-nitrosophenyl)prop-2-enenitrile?
The IUPAC name of (E)-3-(3,5-dimethyl-4-nitrosophenyl)prop-2-enenitrile (CID 89147123) is (E)-3-(3,5-dimethyl-4-nitrosophenyl)prop-2-enenitrile.
What is the SMILES notation for (E)-3-(3,5-dimethyl-4-nitrosophenyl)prop-2-enenitrile?
The canonical SMILES for (E)-3-(3,5-dimethyl-4-nitrosophenyl)prop-2-enenitrile is Cc1cc(/C=C/C#N)cc(C)c1N=O.
What is the InChIKey of (E)-3-(3,5-dimethyl-4-nitrosophenyl)prop-2-enenitrile?
The InChIKey is UOPGHTIWDDEDTB-ONEGZZNKSA-N. The full InChI is InChI=1S/C11H10N2O/c1-8-6-10(4-3-5-12)7-9(2)11(8)13-14/h3-4,6-7H,1-2H3/b4-3+.
What are the key properties of (E)-3-(3,5-dimethyl-4-nitrosophenyl)prop-2-enenitrile?
(E)-3-(3,5-dimethyl-4-nitrosophenyl)prop-2-enenitrile has a molecular weight of 186.21 g/mol, XLogP of 3.24, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3,5-dimethyl-4-nitrosophenyl)prop-2-enenitrile is sourced from PubChem (CID 89147123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).