7-chloro-2,3-dimethylbenzo[f]chromen-4-ium

C15H12ClO+ — CID 21312468

IUPAC7-chloro-2,3-dimethylbenzo[f]chromen-4-ium
SMILESCc1cc2c(ccc3c(Cl)cccc32)[o+]c1C
InChIInChI=1S/C15H12ClO/c1-9-8-13-11-4-3-5-14(16)12(11)6-7-15(13)17-10(9)2/h3-8H,1-2H3/q+1
InChIKeyPTYNOADBWYHIOU-UHFFFAOYSA-N
MW243.71 g/mol
LogP5.14
Rot. Bonds

About 7-chloro-2,3-dimethylbenzo[f]chromen-4-ium

7-chloro-2,3-dimethylbenzo[f]chromen-4-ium (PubChem CID 21312468) has the molecular formula C15H12ClO+ and a molecular weight of 243.71 g/mol. Its IUPAC name is 7-chloro-2,3-dimethylbenzo[f]chromen-4-ium.

Molecular Properties

Compound Name7-chloro-2,3-dimethylbenzo[f]chromen-4-ium
PubChem CID21312468
Molecular FormulaC15H12ClO+
Molecular Weight243.71 g/mol
Exact Mass243.06
IUPAC Name7-chloro-2,3-dimethylbenzo[f]chromen-4-ium
SMILESCc1cc2c(ccc3c(Cl)cccc32)[o+]c1C
InChIInChI=1S/C15H12ClO/c1-9-8-13-11-4-3-5-14(16)12(11)6-7-15(13)17-10(9)2/h3-8H,1-2H3/q+1
InChIKeyPTYNOADBWYHIOU-UHFFFAOYSA-N
XLogP5.14
TPSA11.30 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500243.71
LogP ≤ 55.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-chloro-2,3-dimethylbenzo[f]chromen-4-ium?
The IUPAC name of 7-chloro-2,3-dimethylbenzo[f]chromen-4-ium (CID 21312468) is 7-chloro-2,3-dimethylbenzo[f]chromen-4-ium.
What is the SMILES notation for 7-chloro-2,3-dimethylbenzo[f]chromen-4-ium?
The canonical SMILES for 7-chloro-2,3-dimethylbenzo[f]chromen-4-ium is Cc1cc2c(ccc3c(Cl)cccc32)[o+]c1C.
What is the InChIKey of 7-chloro-2,3-dimethylbenzo[f]chromen-4-ium?
The InChIKey is PTYNOADBWYHIOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12ClO/c1-9-8-13-11-4-3-5-14(16)12(11)6-7-15(13)17-10(9)2/h3-8H,1-2H3/q+1.
What are the key properties of 7-chloro-2,3-dimethylbenzo[f]chromen-4-ium?
7-chloro-2,3-dimethylbenzo[f]chromen-4-ium has a molecular weight of 243.71 g/mol, XLogP of 5.14, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-2,3-dimethylbenzo[f]chromen-4-ium is sourced from PubChem (CID 21312468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).