4-prop-2-enoylcyclohexa-1,5-diene-1-carbonyl chloride

C10H9ClO2 — CID 163747982

IUPAC4-prop-2-enoylcyclohexa-1,5-diene-1-carbonyl chloride
SMILESC=CC(=O)C1C=CC(C(=O)Cl)=CC1
InChIInChI=1S/C10H9ClO2/c1-2-9(12)7-3-5-8(6-4-7)10(11)13/h2-3,5-7H,1,4H2
InChIKeyLNNXJRDDQVMDEI-UHFFFAOYSA-N
MW196.63 g/mol
LogP2.01
Rot. Bonds3

About 4-prop-2-enoylcyclohexa-1,5-diene-1-carbonyl chloride

4-prop-2-enoylcyclohexa-1,5-diene-1-carbonyl chloride (PubChem CID 163747982) has the molecular formula C10H9ClO2 and a molecular weight of 196.63 g/mol. Its IUPAC name is 4-prop-2-enoylcyclohexa-1,5-diene-1-carbonyl chloride.

Molecular Properties

Compound Name4-prop-2-enoylcyclohexa-1,5-diene-1-carbonyl chloride
PubChem CID163747982
Molecular FormulaC10H9ClO2
Molecular Weight196.63 g/mol
Exact Mass196.03
IUPAC Name4-prop-2-enoylcyclohexa-1,5-diene-1-carbonyl chloride
SMILESC=CC(=O)C1C=CC(C(=O)Cl)=CC1
InChIInChI=1S/C10H9ClO2/c1-2-9(12)7-3-5-8(6-4-7)10(11)13/h2-3,5-7H,1,4H2
InChIKeyLNNXJRDDQVMDEI-UHFFFAOYSA-N
XLogP2.01
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.63
LogP ≤ 52.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

cyclohepta-2,4,7-triene-1,4-dicarbonyl chloride
CID 146590526
4-[2-(4-carbonochloridoylcyclohexa-2,4-dien-1-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]benzoyl chloride
CID 89357307
(4-ethenyl-2,3,5,6-tetrafluorophenyl) 4-benzoylcyclohexa-2,4-diene-1-carboxylate
CID 156568508
methyl 4-hydroxycyclohexa-2,4-diene-1-carboxylate
CID 149128218
[4-[(Z)-1-hydroxy-3-oxobut-1-enyl]cyclohexa-2,4-dien-1-yl] prop-2-enoate
CID 20812373
5-bromo-4-methylcyclohexa-1,5-diene-1-carbonyl chloride
CID 123339926
4-methylcyclohexa-2,4-diene-1-carboxylic acid
CID 18387156
1-cyclopenta-2,4-dien-1-ylprop-2-en-1-one
CID 15784096
bicyclo[4.2.0]octa-2,4,7-triene-2,5-dicarbonyl chloride
CID 87131779
4-[(2E,4E)-5-[difluoro(phosphanyl)methyl]hepta-2,4,6-trien-2-yl]cyclohexa-1,5-dien-1-ol
CID 143276183
carbonochloridic acid;prop-2-enoic acid
CID 159375670
methyl 4-hex-5-enylcyclohexa-1,5-diene-1-carboxylate
CID 23260133

Frequently Asked Questions

What is the IUPAC name of 4-prop-2-enoylcyclohexa-1,5-diene-1-carbonyl chloride?
The IUPAC name of 4-prop-2-enoylcyclohexa-1,5-diene-1-carbonyl chloride (CID 163747982) is 4-prop-2-enoylcyclohexa-1,5-diene-1-carbonyl chloride.
What is the SMILES notation for 4-prop-2-enoylcyclohexa-1,5-diene-1-carbonyl chloride?
The canonical SMILES for 4-prop-2-enoylcyclohexa-1,5-diene-1-carbonyl chloride is C=CC(=O)C1C=CC(C(=O)Cl)=CC1.
What is the InChIKey of 4-prop-2-enoylcyclohexa-1,5-diene-1-carbonyl chloride?
The InChIKey is LNNXJRDDQVMDEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9ClO2/c1-2-9(12)7-3-5-8(6-4-7)10(11)13/h2-3,5-7H,1,4H2.
What are the key properties of 4-prop-2-enoylcyclohexa-1,5-diene-1-carbonyl chloride?
4-prop-2-enoylcyclohexa-1,5-diene-1-carbonyl chloride has a molecular weight of 196.63 g/mol, XLogP of 2.01, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-prop-2-enoylcyclohexa-1,5-diene-1-carbonyl chloride is sourced from PubChem (CID 163747982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).