[4-(1-bromopropyl)-4-chlorocyclohexa-1,5-dien-1-yl]-phenylmethanone

C16H16BrClO — CID 174368907

IUPAC[4-(1-bromopropyl)-4-chlorocyclohexa-1,5-dien-1-yl]-phenylmethanone
SMILESCCC(Br)C1(Cl)C=CC(C(=O)c2ccccc2)=CC1
InChIInChI=1S/C16H16BrClO/c1-2-14(17)16(18)10-8-13(9-11-16)15(19)12-6-4-3-5-7-12/h3-10,14H,2,11H2,1H3
InChIKeySWDBGSYIYOYHAY-UHFFFAOYSA-N
MW339.66 g/mol
LogP4.91
Rot. Bonds4

About [4-(1-bromopropyl)-4-chlorocyclohexa-1,5-dien-1-yl]-phenylmethanone

[4-(1-bromopropyl)-4-chlorocyclohexa-1,5-dien-1-yl]-phenylmethanone (PubChem CID 174368907) has the molecular formula C16H16BrClO and a molecular weight of 339.66 g/mol. Its IUPAC name is [4-(1-bromopropyl)-4-chlorocyclohexa-1,5-dien-1-yl]-phenylmethanone.

Molecular Properties

Compound Name[4-(1-bromopropyl)-4-chlorocyclohexa-1,5-dien-1-yl]-phenylmethanone
PubChem CID174368907
Molecular FormulaC16H16BrClO
Molecular Weight339.66 g/mol
Exact Mass338.01
IUPAC Name[4-(1-bromopropyl)-4-chlorocyclohexa-1,5-dien-1-yl]-phenylmethanone
SMILESCCC(Br)C1(Cl)C=CC(C(=O)c2ccccc2)=CC1
InChIInChI=1S/C16H16BrClO/c1-2-14(17)16(18)10-8-13(9-11-16)15(19)12-6-4-3-5-7-12/h3-10,14H,2,11H2,1H3
InChIKeySWDBGSYIYOYHAY-UHFFFAOYSA-N
XLogP4.91
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.66
LogP ≤ 54.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(4-benzyl-4-chlorocyclohexa-1,5-dien-1-yl)-phenylmethanone
CID 67224165
(4-chloro-4-fluorocyclohexa-1,5-dien-1-yl)-phenylmethanone
CID 70090183
[4-chloro-4-(2-phenylethyl)cyclohexa-1,5-dien-1-yl]-phenylmethanone
CID 174486763
4-benzoylcyclohexa-2,4-diene-1,1-dicarbonyl chloride
CID 88606159
bis(carbonochloridic acid);(4,4-dihydroxycyclohexa-1,5-dien-1-yl)-phenylmethanone
CID 160659155
butanoic acid;(4,4-diaminocyclohexa-1,5-dien-1-yl)-phenylmethanone
CID 70545585
bis(4-benzoyl-4-methylcyclohexa-1,5-dien-1-yl)methanone
CID 67009867
[4,4-bis[bis(prop-2-enyl)amino]cyclohexa-1,5-dien-1-yl]-phenylmethanone
CID 68762259
[4,4-bis[bis(ethenyl)amino]cyclohexa-1,5-dien-1-yl]-phenylmethanone
CID 67900107
[4-(4-aminothiophen-2-yl)-4-chlorocyclohexa-1,5-dien-1-yl]-phenylmethanone
CID 174510517
(4-benzoyl-1-bromocyclohexa-2,4-dien-1-yl) prop-2-enoate
CID 175019991
(4,4-dichloro-3,3-dimethylcyclohexa-1,5-dien-1-yl)-phenylmethanone
CID 174479044

Frequently Asked Questions

What is the IUPAC name of [4-(1-bromopropyl)-4-chlorocyclohexa-1,5-dien-1-yl]-phenylmethanone?
The IUPAC name of [4-(1-bromopropyl)-4-chlorocyclohexa-1,5-dien-1-yl]-phenylmethanone (CID 174368907) is [4-(1-bromopropyl)-4-chlorocyclohexa-1,5-dien-1-yl]-phenylmethanone.
What is the SMILES notation for [4-(1-bromopropyl)-4-chlorocyclohexa-1,5-dien-1-yl]-phenylmethanone?
The canonical SMILES for [4-(1-bromopropyl)-4-chlorocyclohexa-1,5-dien-1-yl]-phenylmethanone is CCC(Br)C1(Cl)C=CC(C(=O)c2ccccc2)=CC1.
What is the InChIKey of [4-(1-bromopropyl)-4-chlorocyclohexa-1,5-dien-1-yl]-phenylmethanone?
The InChIKey is SWDBGSYIYOYHAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16BrClO/c1-2-14(17)16(18)10-8-13(9-11-16)15(19)12-6-4-3-5-7-12/h3-10,14H,2,11H2,1H3.
What are the key properties of [4-(1-bromopropyl)-4-chlorocyclohexa-1,5-dien-1-yl]-phenylmethanone?
[4-(1-bromopropyl)-4-chlorocyclohexa-1,5-dien-1-yl]-phenylmethanone has a molecular weight of 339.66 g/mol, XLogP of 4.91, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(1-bromopropyl)-4-chlorocyclohexa-1,5-dien-1-yl]-phenylmethanone is sourced from PubChem (CID 174368907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).