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

C14H13NO — CID 150965126

IUPAC1-methoxy-5-phenylcyclohexa-2,4-diene-1-carbonitrile
SMILESCOC1(C#N)C=CC=C(c2ccccc2)C1
InChIInChI=1S/C14H13NO/c1-16-14(11-15)9-5-8-13(10-14)12-6-3-2-4-7-12/h2-9H,10H2,1H3
InChIKeyLMXKLKBUUOCMGP-UHFFFAOYSA-N
MW211.26 g/mol
LogP2.94
Rot. Bonds2

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

1-methoxy-5-phenylcyclohexa-2,4-diene-1-carbonitrile (PubChem CID 150965126) has the molecular formula C14H13NO and a molecular weight of 211.26 g/mol. Its IUPAC name is 1-methoxy-5-phenylcyclohexa-2,4-diene-1-carbonitrile.

Molecular Properties

Compound Name1-methoxy-5-phenylcyclohexa-2,4-diene-1-carbonitrile
PubChem CID150965126
Molecular FormulaC14H13NO
Molecular Weight211.26 g/mol
Exact Mass211.10
IUPAC Name1-methoxy-5-phenylcyclohexa-2,4-diene-1-carbonitrile
SMILESCOC1(C#N)C=CC=C(c2ccccc2)C1
InChIInChI=1S/C14H13NO/c1-16-14(11-15)9-5-8-13(10-14)12-6-3-2-4-7-12/h2-9H,10H2,1H3
InChIKeyLMXKLKBUUOCMGP-UHFFFAOYSA-N
XLogP2.94
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.26
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-methoxy-5-phenylcyclohexa-2,4-diene-1-carbonitrile?
The IUPAC name of 1-methoxy-5-phenylcyclohexa-2,4-diene-1-carbonitrile (CID 150965126) is 1-methoxy-5-phenylcyclohexa-2,4-diene-1-carbonitrile.
What is the SMILES notation for 1-methoxy-5-phenylcyclohexa-2,4-diene-1-carbonitrile?
The canonical SMILES for 1-methoxy-5-phenylcyclohexa-2,4-diene-1-carbonitrile is COC1(C#N)C=CC=C(c2ccccc2)C1.
What is the InChIKey of 1-methoxy-5-phenylcyclohexa-2,4-diene-1-carbonitrile?
The InChIKey is LMXKLKBUUOCMGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13NO/c1-16-14(11-15)9-5-8-13(10-14)12-6-3-2-4-7-12/h2-9H,10H2,1H3.
What are the key properties of 1-methoxy-5-phenylcyclohexa-2,4-diene-1-carbonitrile?
1-methoxy-5-phenylcyclohexa-2,4-diene-1-carbonitrile has a molecular weight of 211.26 g/mol, XLogP of 2.94, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methoxy-5-phenylcyclohexa-2,4-diene-1-carbonitrile is sourced from PubChem (CID 150965126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).