9-chloro-2,2-dimethyl-3,4-dihydrobenzo[h]chromene-5,6-dione

C15H13ClO3 — CID 10423613

IUPAC9-chloro-2,2-dimethyl-3,4-dihydrobenzo[h]chromene-5,6-dione
SMILESCC1(C)CCC2=C(O1)c1cc(Cl)ccc1C(=O)C2=O
InChIInChI=1S/C15H13ClO3/c1-15(2)6-5-10-13(18)12(17)9-4-3-8(16)7-11(9)14(10)19-15/h3-4,7H,5-6H2,1-2H3
InChIKeyRTDZBRHYOPGZAM-UHFFFAOYSA-N
MW276.72 g/mol
LogP3.41
Rot. Bonds

About 9-chloro-2,2-dimethyl-3,4-dihydrobenzo[h]chromene-5,6-dione

9-chloro-2,2-dimethyl-3,4-dihydrobenzo[h]chromene-5,6-dione (PubChem CID 10423613) has the molecular formula C15H13ClO3 and a molecular weight of 276.72 g/mol. Its IUPAC name is 9-chloro-2,2-dimethyl-3,4-dihydrobenzo[h]chromene-5,6-dione.

Molecular Properties

Compound Name9-chloro-2,2-dimethyl-3,4-dihydrobenzo[h]chromene-5,6-dione
PubChem CID10423613
Molecular FormulaC15H13ClO3
Molecular Weight276.72 g/mol
Exact Mass276.06
IUPAC Name9-chloro-2,2-dimethyl-3,4-dihydrobenzo[h]chromene-5,6-dione
SMILESCC1(C)CCC2=C(O1)c1cc(Cl)ccc1C(=O)C2=O
InChIInChI=1S/C15H13ClO3/c1-15(2)6-5-10-13(18)12(17)9-4-3-8(16)7-11(9)14(10)19-15/h3-4,7H,5-6H2,1-2H3
InChIKeyRTDZBRHYOPGZAM-UHFFFAOYSA-N
XLogP3.41
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.72
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'quinone_D(2)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

Beta-Lapachone
CID 3885
5,5-Dimethyl-3-oxo-1-cyclohexenyl 4-chlorobenzenecarboxylate
CID 2732003
2-Ethyl-2-methyl-3,4-dihydrobenzo[h]chromene-5,6-dione
CID 10445129
2-methyl-2-phenyl-3,4-dihydro-2H-benzo(h)chromene-5,6-dione
CID 11722562
Benzoic acid, 4-chloro-2-methyl-, ethyl ester
CID 9813057
Benzoic acid, 5-chloro-2-methyl-, ethyl ester
CID 21269135
3-Iodo-3,4-dihydro-2,2-dimethyl-2h-naphtho[1,2-b]pyran-5,6-dione
CID 85910454
2-methyl-3,4-dihydro-2H-benzo[h]chromene-5,6-dione
CID 12956285
3-(4-Chlorophenyl)isocoumarin
CID 13282114
Methyl 2-acetyl-5-chlorobenzoate
CID 59227429
[2-[4-(4-Chlorophenyl)cyclohexyl]-3,4-dioxonaphthalen-1-yl] decanoate
CID 44513997
12-Chloro-4-propyl-2-oxatricyclo[7.3.1.05,13]trideca-1(12),3,5(13),6,8-pentaene-10,11-dione
CID 53376151

Frequently Asked Questions

What is the IUPAC name of 9-chloro-2,2-dimethyl-3,4-dihydrobenzo[h]chromene-5,6-dione?
The IUPAC name of 9-chloro-2,2-dimethyl-3,4-dihydrobenzo[h]chromene-5,6-dione (CID 10423613) is 9-chloro-2,2-dimethyl-3,4-dihydrobenzo[h]chromene-5,6-dione.
What is the SMILES notation for 9-chloro-2,2-dimethyl-3,4-dihydrobenzo[h]chromene-5,6-dione?
The canonical SMILES for 9-chloro-2,2-dimethyl-3,4-dihydrobenzo[h]chromene-5,6-dione is CC1(C)CCC2=C(O1)c1cc(Cl)ccc1C(=O)C2=O.
What is the InChIKey of 9-chloro-2,2-dimethyl-3,4-dihydrobenzo[h]chromene-5,6-dione?
The InChIKey is RTDZBRHYOPGZAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13ClO3/c1-15(2)6-5-10-13(18)12(17)9-4-3-8(16)7-11(9)14(10)19-15/h3-4,7H,5-6H2,1-2H3.
What are the key properties of 9-chloro-2,2-dimethyl-3,4-dihydrobenzo[h]chromene-5,6-dione?
9-chloro-2,2-dimethyl-3,4-dihydrobenzo[h]chromene-5,6-dione has a molecular weight of 276.72 g/mol, XLogP of 3.41, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-chloro-2,2-dimethyl-3,4-dihydrobenzo[h]chromene-5,6-dione is sourced from PubChem (CID 10423613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).