1-methoxy-3-nitro-4-phenylcyclohexa-2,5-diene-1-carbonitrile

C14H12N2O3 — CID 69136367

IUPAC1-methoxy-3-nitro-4-phenylcyclohexa-2,5-diene-1-carbonitrile
SMILESCOC1(C#N)C=CC(c2ccccc2)C([N+](=O)[O-])=C1
InChIInChI=1S/C14H12N2O3/c1-19-14(10-15)8-7-12(13(9-14)16(17)18)11-5-3-2-4-6-11/h2-9,12H,1H3
InChIKeyROVFUDUBNLDXIZ-UHFFFAOYSA-N
MW256.26 g/mol
LogP2.41
Rot. Bonds3

About 1-methoxy-3-nitro-4-phenylcyclohexa-2,5-diene-1-carbonitrile

1-methoxy-3-nitro-4-phenylcyclohexa-2,5-diene-1-carbonitrile (PubChem CID 69136367) has the molecular formula C14H12N2O3 and a molecular weight of 256.26 g/mol. Its IUPAC name is 1-methoxy-3-nitro-4-phenylcyclohexa-2,5-diene-1-carbonitrile.

Molecular Properties

Compound Name1-methoxy-3-nitro-4-phenylcyclohexa-2,5-diene-1-carbonitrile
PubChem CID69136367
Molecular FormulaC14H12N2O3
Molecular Weight256.26 g/mol
Exact Mass256.08
IUPAC Name1-methoxy-3-nitro-4-phenylcyclohexa-2,5-diene-1-carbonitrile
SMILESCOC1(C#N)C=CC(c2ccccc2)C([N+](=O)[O-])=C1
InChIInChI=1S/C14H12N2O3/c1-19-14(10-15)8-7-12(13(9-14)16(17)18)11-5-3-2-4-6-11/h2-9,12H,1H3
InChIKeyROVFUDUBNLDXIZ-UHFFFAOYSA-N
XLogP2.41
TPSA76.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.26
LogP ≤ 52.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'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-methoxy-3-nitro-4-phenylcyclohexa-2,5-diene-1-carbonitrile?
The IUPAC name of 1-methoxy-3-nitro-4-phenylcyclohexa-2,5-diene-1-carbonitrile (CID 69136367) is 1-methoxy-3-nitro-4-phenylcyclohexa-2,5-diene-1-carbonitrile.
What is the SMILES notation for 1-methoxy-3-nitro-4-phenylcyclohexa-2,5-diene-1-carbonitrile?
The canonical SMILES for 1-methoxy-3-nitro-4-phenylcyclohexa-2,5-diene-1-carbonitrile is COC1(C#N)C=CC(c2ccccc2)C([N+](=O)[O-])=C1.
What is the InChIKey of 1-methoxy-3-nitro-4-phenylcyclohexa-2,5-diene-1-carbonitrile?
The InChIKey is ROVFUDUBNLDXIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N2O3/c1-19-14(10-15)8-7-12(13(9-14)16(17)18)11-5-3-2-4-6-11/h2-9,12H,1H3.
What are the key properties of 1-methoxy-3-nitro-4-phenylcyclohexa-2,5-diene-1-carbonitrile?
1-methoxy-3-nitro-4-phenylcyclohexa-2,5-diene-1-carbonitrile has a molecular weight of 256.26 g/mol, XLogP of 2.41, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methoxy-3-nitro-4-phenylcyclohexa-2,5-diene-1-carbonitrile is sourced from PubChem (CID 69136367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).