2-(4-chloro-3-nitrophenyl)-6-fluoro-3-methylchromen-4-one

C16H9ClFNO4 — CID 2410124

IUPAC2-(4-chloro-3-nitrophenyl)-6-fluoro-3-methylchromen-4-one
SMILESCc1c(-c2ccc(Cl)c([N+](=O)[O-])c2)oc2ccc(F)cc2c1=O
InChIInChI=1S/C16H9ClFNO4/c1-8-15(20)11-7-10(18)3-5-14(11)23-16(8)9-2-4-12(17)13(6-9)19(21)22/h2-7H,1H3
InChIKeyYVXARRYABCVRNS-UHFFFAOYSA-N
MW333.70 g/mol
LogP4.47
Rot. Bonds2

About 2-(4-chloro-3-nitrophenyl)-6-fluoro-3-methylchromen-4-one

2-(4-chloro-3-nitrophenyl)-6-fluoro-3-methylchromen-4-one (PubChem CID 2410124) has the molecular formula C16H9ClFNO4 and a molecular weight of 333.70 g/mol. Its IUPAC name is 2-(4-chloro-3-nitrophenyl)-6-fluoro-3-methylchromen-4-one.

Molecular Properties

Compound Name2-(4-chloro-3-nitrophenyl)-6-fluoro-3-methylchromen-4-one
PubChem CID2410124
Molecular FormulaC16H9ClFNO4
Molecular Weight333.70 g/mol
Exact Mass333.02
IUPAC Name2-(4-chloro-3-nitrophenyl)-6-fluoro-3-methylchromen-4-one
SMILESCc1c(-c2ccc(Cl)c([N+](=O)[O-])c2)oc2ccc(F)cc2c1=O
InChIInChI=1S/C16H9ClFNO4/c1-8-15(20)11-7-10(18)3-5-14(11)23-16(8)9-2-4-12(17)13(6-9)19(21)22/h2-7H,1H3
InChIKeyYVXARRYABCVRNS-UHFFFAOYSA-N
XLogP4.47
TPSA73.35 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.70
LogP ≤ 54.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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 2-(4-chloro-3-nitrophenyl)-6-fluoro-3-methylchromen-4-one?
The IUPAC name of 2-(4-chloro-3-nitrophenyl)-6-fluoro-3-methylchromen-4-one (CID 2410124) is 2-(4-chloro-3-nitrophenyl)-6-fluoro-3-methylchromen-4-one.
What is the SMILES notation for 2-(4-chloro-3-nitrophenyl)-6-fluoro-3-methylchromen-4-one?
The canonical SMILES for 2-(4-chloro-3-nitrophenyl)-6-fluoro-3-methylchromen-4-one is Cc1c(-c2ccc(Cl)c([N+](=O)[O-])c2)oc2ccc(F)cc2c1=O.
What is the InChIKey of 2-(4-chloro-3-nitrophenyl)-6-fluoro-3-methylchromen-4-one?
The InChIKey is YVXARRYABCVRNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H9ClFNO4/c1-8-15(20)11-7-10(18)3-5-14(11)23-16(8)9-2-4-12(17)13(6-9)19(21)22/h2-7H,1H3.
What are the key properties of 2-(4-chloro-3-nitrophenyl)-6-fluoro-3-methylchromen-4-one?
2-(4-chloro-3-nitrophenyl)-6-fluoro-3-methylchromen-4-one has a molecular weight of 333.70 g/mol, XLogP of 4.47, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloro-3-nitrophenyl)-6-fluoro-3-methylchromen-4-one is sourced from PubChem (CID 2410124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).