bis(carbonochloridic acid);(4,4-dihydroxycyclohexa-1,5-dien-1-yl)-phenylmethanone

C15H14Cl2O7 — CID 160659155

IUPACbis(carbonochloridic acid);(4,4-dihydroxycyclohexa-1,5-dien-1-yl)-phenylmethanone
SMILESO=C(C1=CCC(O)(O)C=C1)c1ccccc1.O=C(O)Cl.O=C(O)Cl
InChIInChI=1S/C13H12O3.2CHClO2/c14-12(10-4-2-1-3-5-10)11-6-8-13(15,16)9-7-11;2*2-1(3)4/h1-8,15-16H,9H2;2*(H,3,4)
InChIKeyRLLDKWLXPIVEFU-UHFFFAOYSA-N
MW377.18 g/mol
LogP3.24
Rot. Bonds2

About bis(carbonochloridic acid);(4,4-dihydroxycyclohexa-1,5-dien-1-yl)-phenylmethanone

bis(carbonochloridic acid);(4,4-dihydroxycyclohexa-1,5-dien-1-yl)-phenylmethanone (PubChem CID 160659155) has the molecular formula C15H14Cl2O7 and a molecular weight of 377.18 g/mol. Its IUPAC name is bis(carbonochloridic acid);(4,4-dihydroxycyclohexa-1,5-dien-1-yl)-phenylmethanone.

Molecular Properties

Compound Namebis(carbonochloridic acid);(4,4-dihydroxycyclohexa-1,5-dien-1-yl)-phenylmethanone
PubChem CID160659155
Molecular FormulaC15H14Cl2O7
Molecular Weight377.18 g/mol
Exact Mass376.01
IUPAC Namebis(carbonochloridic acid);(4,4-dihydroxycyclohexa-1,5-dien-1-yl)-phenylmethanone
SMILESO=C(C1=CCC(O)(O)C=C1)c1ccccc1.O=C(O)Cl.O=C(O)Cl
InChIInChI=1S/C13H12O3.2CHClO2/c14-12(10-4-2-1-3-5-10)11-6-8-13(15,16)9-7-11;2*2-1(3)4/h1-8,15-16H,9H2;2*(H,3,4)
InChIKeyRLLDKWLXPIVEFU-UHFFFAOYSA-N
XLogP3.24
TPSA132.13 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.18
LogP ≤ 53.24
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

4-benzoylcyclohexa-2,4-diene-1,1-dicarbonyl chloride
CID 88606159
(4-chloro-4-fluorocyclohexa-1,5-dien-1-yl)-phenylmethanone
CID 70090183
(4-benzyl-4-chlorocyclohexa-1,5-dien-1-yl)-phenylmethanone
CID 67224165
[4-chloro-4-(2-phenylethyl)cyclohexa-1,5-dien-1-yl]-phenylmethanone
CID 174486763
(4-benzoyl-1-prop-2-enoyloxycyclohexa-2,4-dien-1-yl) prop-2-enoate
CID 67981244
(4-benzoyl-4-fluorocyclohexa-1,5-dien-1-yl)-(4-hydroxyphenyl)methanone
CID 70407739
[4,4-bis[bis(ethenyl)amino]cyclohexa-1,5-dien-1-yl]-phenylmethanone
CID 67900107
[4-(1-bromopropyl)-4-chlorocyclohexa-1,5-dien-1-yl]-phenylmethanone
CID 174368907
bis(4-benzoyl-4-methylcyclohexa-1,5-dien-1-yl)methanone
CID 67009867
tetrakis(carbonochloridic acid);diphenylmethanone
CID 173240243
[4,4-bis[bis(prop-2-enyl)amino]cyclohexa-1,5-dien-1-yl]-phenylmethanone
CID 68762259
butanoic acid;(4,4-diaminocyclohexa-1,5-dien-1-yl)-phenylmethanone
CID 70545585

Frequently Asked Questions

What is the IUPAC name of bis(carbonochloridic acid);(4,4-dihydroxycyclohexa-1,5-dien-1-yl)-phenylmethanone?
The IUPAC name of bis(carbonochloridic acid);(4,4-dihydroxycyclohexa-1,5-dien-1-yl)-phenylmethanone (CID 160659155) is bis(carbonochloridic acid);(4,4-dihydroxycyclohexa-1,5-dien-1-yl)-phenylmethanone.
What is the SMILES notation for bis(carbonochloridic acid);(4,4-dihydroxycyclohexa-1,5-dien-1-yl)-phenylmethanone?
The canonical SMILES for bis(carbonochloridic acid);(4,4-dihydroxycyclohexa-1,5-dien-1-yl)-phenylmethanone is O=C(C1=CCC(O)(O)C=C1)c1ccccc1.O=C(O)Cl.O=C(O)Cl.
What is the InChIKey of bis(carbonochloridic acid);(4,4-dihydroxycyclohexa-1,5-dien-1-yl)-phenylmethanone?
The InChIKey is RLLDKWLXPIVEFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12O3.2CHClO2/c14-12(10-4-2-1-3-5-10)11-6-8-13(15,16)9-7-11;2*2-1(3)4/h1-8,15-16H,9H2;2*(H,3,4).
What are the key properties of bis(carbonochloridic acid);(4,4-dihydroxycyclohexa-1,5-dien-1-yl)-phenylmethanone?
bis(carbonochloridic acid);(4,4-dihydroxycyclohexa-1,5-dien-1-yl)-phenylmethanone has a molecular weight of 377.18 g/mol, XLogP of 3.24, 2 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for bis(carbonochloridic acid);(4,4-dihydroxycyclohexa-1,5-dien-1-yl)-phenylmethanone is sourced from PubChem (CID 160659155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).