3-chloro-1-methyl-2-[(E)-prop-1-enyl]cyclohexa-1,3-diene

C10H13Cl — CID 167200063

IUPAC3-chloro-1-methyl-2-[(E)-prop-1-enyl]cyclohexa-1,3-diene
SMILESC/C=C/C1=C(C)CCC=C1Cl
InChIInChI=1S/C10H13Cl/c1-3-5-9-8(2)6-4-7-10(9)11/h3,5,7H,4,6H2,1-2H3/b5-3+
InChIKeyZUFBCOSJWQRTPF-HWKANZROSA-N
MW168.67 g/mol
LogP3.80
Rot. Bonds1

About 3-chloro-1-methyl-2-[(E)-prop-1-enyl]cyclohexa-1,3-diene

3-chloro-1-methyl-2-[(E)-prop-1-enyl]cyclohexa-1,3-diene (PubChem CID 167200063) has the molecular formula C10H13Cl and a molecular weight of 168.67 g/mol. Its IUPAC name is 3-chloro-1-methyl-2-[(E)-prop-1-enyl]cyclohexa-1,3-diene.

Molecular Properties

Compound Name3-chloro-1-methyl-2-[(E)-prop-1-enyl]cyclohexa-1,3-diene
PubChem CID167200063
Molecular FormulaC10H13Cl
Molecular Weight168.67 g/mol
Exact Mass168.07
IUPAC Name3-chloro-1-methyl-2-[(E)-prop-1-enyl]cyclohexa-1,3-diene
SMILESC/C=C/C1=C(C)CCC=C1Cl
InChIInChI=1S/C10H13Cl/c1-3-5-9-8(2)6-4-7-10(9)11/h3,5,7H,4,6H2,1-2H3/b5-3+
InChIKeyZUFBCOSJWQRTPF-HWKANZROSA-N
XLogP3.80
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.67
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-1-methyl-2-[(E)-prop-1-enyl]cyclohexa-1,3-diene?
The IUPAC name of 3-chloro-1-methyl-2-[(E)-prop-1-enyl]cyclohexa-1,3-diene (CID 167200063) is 3-chloro-1-methyl-2-[(E)-prop-1-enyl]cyclohexa-1,3-diene.
What is the SMILES notation for 3-chloro-1-methyl-2-[(E)-prop-1-enyl]cyclohexa-1,3-diene?
The canonical SMILES for 3-chloro-1-methyl-2-[(E)-prop-1-enyl]cyclohexa-1,3-diene is C/C=C/C1=C(C)CCC=C1Cl.
What is the InChIKey of 3-chloro-1-methyl-2-[(E)-prop-1-enyl]cyclohexa-1,3-diene?
The InChIKey is ZUFBCOSJWQRTPF-HWKANZROSA-N. The full InChI is InChI=1S/C10H13Cl/c1-3-5-9-8(2)6-4-7-10(9)11/h3,5,7H,4,6H2,1-2H3/b5-3+.
What are the key properties of 3-chloro-1-methyl-2-[(E)-prop-1-enyl]cyclohexa-1,3-diene?
3-chloro-1-methyl-2-[(E)-prop-1-enyl]cyclohexa-1,3-diene has a molecular weight of 168.67 g/mol, XLogP of 3.80, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-1-methyl-2-[(E)-prop-1-enyl]cyclohexa-1,3-diene is sourced from PubChem (CID 167200063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).