3-(4-chlorophenyl)-7,8-dimethoxy-6-nitrochromen-2-one

C17H12ClNO6 — CID 22313449

IUPAC3-(4-chlorophenyl)-7,8-dimethoxy-6-nitrochromen-2-one
SMILESCOc1c([N+](=O)[O-])cc2cc(-c3ccc(Cl)cc3)c(=O)oc2c1OC
InChIInChI=1S/C17H12ClNO6/c1-23-15-13(19(21)22)8-10-7-12(9-3-5-11(18)6-4-9)17(20)25-14(10)16(15)24-2/h3-8H,1-2H3
InChIKeyDSMKGOXFBBHSRI-UHFFFAOYSA-N
MW361.74 g/mol
LogP4.04
Rot. Bonds4

About 3-(4-chlorophenyl)-7,8-dimethoxy-6-nitrochromen-2-one

3-(4-chlorophenyl)-7,8-dimethoxy-6-nitrochromen-2-one (PubChem CID 22313449) has the molecular formula C17H12ClNO6 and a molecular weight of 361.74 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-7,8-dimethoxy-6-nitrochromen-2-one.

Molecular Properties

Compound Name3-(4-chlorophenyl)-7,8-dimethoxy-6-nitrochromen-2-one
PubChem CID22313449
Molecular FormulaC17H12ClNO6
Molecular Weight361.74 g/mol
Exact Mass361.04
IUPAC Name3-(4-chlorophenyl)-7,8-dimethoxy-6-nitrochromen-2-one
SMILESCOc1c([N+](=O)[O-])cc2cc(-c3ccc(Cl)cc3)c(=O)oc2c1OC
InChIInChI=1S/C17H12ClNO6/c1-23-15-13(19(21)22)8-10-7-12(9-3-5-11(18)6-4-9)17(20)25-14(10)16(15)24-2/h3-8H,1-2H3
InChIKeyDSMKGOXFBBHSRI-UHFFFAOYSA-N
XLogP4.04
TPSA91.81 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.74
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-7,8-dimethoxy-6-nitrochromen-2-one?
The IUPAC name of 3-(4-chlorophenyl)-7,8-dimethoxy-6-nitrochromen-2-one (CID 22313449) is 3-(4-chlorophenyl)-7,8-dimethoxy-6-nitrochromen-2-one.
What is the SMILES notation for 3-(4-chlorophenyl)-7,8-dimethoxy-6-nitrochromen-2-one?
The canonical SMILES for 3-(4-chlorophenyl)-7,8-dimethoxy-6-nitrochromen-2-one is COc1c([N+](=O)[O-])cc2cc(-c3ccc(Cl)cc3)c(=O)oc2c1OC.
What is the InChIKey of 3-(4-chlorophenyl)-7,8-dimethoxy-6-nitrochromen-2-one?
The InChIKey is DSMKGOXFBBHSRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12ClNO6/c1-23-15-13(19(21)22)8-10-7-12(9-3-5-11(18)6-4-9)17(20)25-14(10)16(15)24-2/h3-8H,1-2H3.
What are the key properties of 3-(4-chlorophenyl)-7,8-dimethoxy-6-nitrochromen-2-one?
3-(4-chlorophenyl)-7,8-dimethoxy-6-nitrochromen-2-one has a molecular weight of 361.74 g/mol, XLogP of 4.04, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-7,8-dimethoxy-6-nitrochromen-2-one is sourced from PubChem (CID 22313449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).