3-chloro-1-methoxycyclohexa-2,4-diene-1-carbonitrile

C8H8ClNO — CID 173096431

IUPAC3-chloro-1-methoxycyclohexa-2,4-diene-1-carbonitrile
SMILESCOC1(C#N)C=C(Cl)C=CC1
InChIInChI=1S/C8H8ClNO/c1-11-8(6-10)4-2-3-7(9)5-8/h2-3,5H,4H2,1H3
InChIKeyWLVRLZCCNPHPCN-UHFFFAOYSA-N
MW169.61 g/mol
LogP1.98
Rot. Bonds1

About 3-chloro-1-methoxycyclohexa-2,4-diene-1-carbonitrile

3-chloro-1-methoxycyclohexa-2,4-diene-1-carbonitrile (PubChem CID 173096431) has the molecular formula C8H8ClNO and a molecular weight of 169.61 g/mol. Its IUPAC name is 3-chloro-1-methoxycyclohexa-2,4-diene-1-carbonitrile.

Molecular Properties

Compound Name3-chloro-1-methoxycyclohexa-2,4-diene-1-carbonitrile
PubChem CID173096431
Molecular FormulaC8H8ClNO
Molecular Weight169.61 g/mol
Exact Mass169.03
IUPAC Name3-chloro-1-methoxycyclohexa-2,4-diene-1-carbonitrile
SMILESCOC1(C#N)C=C(Cl)C=CC1
InChIInChI=1S/C8H8ClNO/c1-11-8(6-10)4-2-3-7(9)5-8/h2-3,5H,4H2,1H3
InChIKeyWLVRLZCCNPHPCN-UHFFFAOYSA-N
XLogP1.98
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.61
LogP ≤ 51.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-1-methoxycyclohexa-2,4-diene-1-carbonitrile?
The IUPAC name of 3-chloro-1-methoxycyclohexa-2,4-diene-1-carbonitrile (CID 173096431) is 3-chloro-1-methoxycyclohexa-2,4-diene-1-carbonitrile.
What is the SMILES notation for 3-chloro-1-methoxycyclohexa-2,4-diene-1-carbonitrile?
The canonical SMILES for 3-chloro-1-methoxycyclohexa-2,4-diene-1-carbonitrile is COC1(C#N)C=C(Cl)C=CC1.
What is the InChIKey of 3-chloro-1-methoxycyclohexa-2,4-diene-1-carbonitrile?
The InChIKey is WLVRLZCCNPHPCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8ClNO/c1-11-8(6-10)4-2-3-7(9)5-8/h2-3,5H,4H2,1H3.
What are the key properties of 3-chloro-1-methoxycyclohexa-2,4-diene-1-carbonitrile?
3-chloro-1-methoxycyclohexa-2,4-diene-1-carbonitrile has a molecular weight of 169.61 g/mol, XLogP of 1.98, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-1-methoxycyclohexa-2,4-diene-1-carbonitrile is sourced from PubChem (CID 173096431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).