1-(3-methyl-4-nitrophenyl)cyclopropane-1-carbonitrile

C11H10N2O2 — CID 86074691

IUPAC1-(3-methyl-4-nitrophenyl)cyclopropane-1-carbonitrile
SMILESCc1cc(C2(C#N)CC2)ccc1[N+](=O)[O-]
InChIInChI=1S/C11H10N2O2/c1-8-6-9(11(7-12)4-5-11)2-3-10(8)13(14)15/h2-3,6H,4-5H2,1H3
InChIKeyKEMAOYAZKIXJAN-UHFFFAOYSA-N
MW202.21 g/mol
LogP2.46
Rot. Bonds2

About 1-(3-methyl-4-nitrophenyl)cyclopropane-1-carbonitrile

1-(3-methyl-4-nitrophenyl)cyclopropane-1-carbonitrile (PubChem CID 86074691) has the molecular formula C11H10N2O2 and a molecular weight of 202.21 g/mol. Its IUPAC name is 1-(3-methyl-4-nitrophenyl)cyclopropane-1-carbonitrile.

Molecular Properties

Compound Name1-(3-methyl-4-nitrophenyl)cyclopropane-1-carbonitrile
PubChem CID86074691
Molecular FormulaC11H10N2O2
Molecular Weight202.21 g/mol
Exact Mass202.07
IUPAC Name1-(3-methyl-4-nitrophenyl)cyclopropane-1-carbonitrile
SMILESCc1cc(C2(C#N)CC2)ccc1[N+](=O)[O-]
InChIInChI=1S/C11H10N2O2/c1-8-6-9(11(7-12)4-5-11)2-3-10(8)13(14)15/h2-3,6H,4-5H2,1H3
InChIKeyKEMAOYAZKIXJAN-UHFFFAOYSA-N
XLogP2.46
TPSA66.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.21
LogP ≤ 52.46
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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Frequently Asked Questions

What is the IUPAC name of 1-(3-methyl-4-nitrophenyl)cyclopropane-1-carbonitrile?
The IUPAC name of 1-(3-methyl-4-nitrophenyl)cyclopropane-1-carbonitrile (CID 86074691) is 1-(3-methyl-4-nitrophenyl)cyclopropane-1-carbonitrile.
What is the SMILES notation for 1-(3-methyl-4-nitrophenyl)cyclopropane-1-carbonitrile?
The canonical SMILES for 1-(3-methyl-4-nitrophenyl)cyclopropane-1-carbonitrile is Cc1cc(C2(C#N)CC2)ccc1[N+](=O)[O-].
What is the InChIKey of 1-(3-methyl-4-nitrophenyl)cyclopropane-1-carbonitrile?
The InChIKey is KEMAOYAZKIXJAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10N2O2/c1-8-6-9(11(7-12)4-5-11)2-3-10(8)13(14)15/h2-3,6H,4-5H2,1H3.
What are the key properties of 1-(3-methyl-4-nitrophenyl)cyclopropane-1-carbonitrile?
1-(3-methyl-4-nitrophenyl)cyclopropane-1-carbonitrile has a molecular weight of 202.21 g/mol, XLogP of 2.46, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methyl-4-nitrophenyl)cyclopropane-1-carbonitrile is sourced from PubChem (CID 86074691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).