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

C17H11ClFNO4 — CID 174695864

IUPAC6-chloro-3-[(2-fluoro-3-nitrophenyl)methyl]-4-methylchromen-2-one
SMILESCc1c(Cc2cccc([N+](=O)[O-])c2F)c(=O)oc2ccc(Cl)cc12
InChIInChI=1S/C17H11ClFNO4/c1-9-12-8-11(18)5-6-15(12)24-17(21)13(9)7-10-3-2-4-14(16(10)19)20(22)23/h2-6,8H,7H2,1H3
InChIKeyYXICCDDTCUPSOH-UHFFFAOYSA-N
MW347.73 g/mol
LogP4.39
Rot. Bonds3

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

6-chloro-3-[(2-fluoro-3-nitrophenyl)methyl]-4-methylchromen-2-one (PubChem CID 174695864) has the molecular formula C17H11ClFNO4 and a molecular weight of 347.73 g/mol. Its IUPAC name is 6-chloro-3-[(2-fluoro-3-nitrophenyl)methyl]-4-methylchromen-2-one.

Molecular Properties

Compound Name6-chloro-3-[(2-fluoro-3-nitrophenyl)methyl]-4-methylchromen-2-one
PubChem CID174695864
Molecular FormulaC17H11ClFNO4
Molecular Weight347.73 g/mol
Exact Mass347.04
IUPAC Name6-chloro-3-[(2-fluoro-3-nitrophenyl)methyl]-4-methylchromen-2-one
SMILESCc1c(Cc2cccc([N+](=O)[O-])c2F)c(=O)oc2ccc(Cl)cc12
InChIInChI=1S/C17H11ClFNO4/c1-9-12-8-11(18)5-6-15(12)24-17(21)13(9)7-10-3-2-4-14(16(10)19)20(22)23/h2-6,8H,7H2,1H3
InChIKeyYXICCDDTCUPSOH-UHFFFAOYSA-N
XLogP4.39
TPSA73.35 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.73
LogP ≤ 54.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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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Related Compounds

3-[(3-amino-2-fluorophenyl)methyl]-7-hydroxy-4-methylchromen-2-one;3-[(2-fluoro-3-nitrophenyl)methyl]-7-hydroxy-4-methylchromen-2-one
CID 158586516
6-chloro-3-[(2,6-dichlorophenyl)methyl]-4-methylchromen-2-one
CID 91543983
3-[(3-amino-2-fluorophenyl)methyl]-6-fluoro-4-methylchromen-2-one
CID 123939894
6-chloro-3-[(4-fluoro-3-nitrophenyl)methyl]-7-hydroxy-4-methylchromen-2-one
CID 89297026
6-fluoro-3-[[2-fluoro-3-(sulfamoylamino)phenyl]methyl]-4-methyl-2-oxochromene
CID 123303875
1-[(4-chloro-2-methylphenoxy)methyl]-2-fluoro-3-nitrobenzene
CID 107348630
6-chloro-3-[(6-chloro-4-hydroxy-2-oxochromen-3-yl)-(2-nitrophenyl)methyl]-4-hydroxychromen-2-one
CID 90677238
5-chloro-2-fluoro-N-[(2-methyl-3-nitrophenyl)methyl]aniline
CID 43509081
1,3,5-trichloro-2-[(2-fluoro-3-nitrophenyl)methoxy]benzene
CID 107348680
[3-[(3-amino-2-fluorophenyl)methyl]-6-fluoro-4-methyl-2-oxochromen-7-yl] N,N-dimethylcarbamate
CID 59139159
4-chloro-N-[(2-fluoro-3-nitrophenyl)methyl]aniline
CID 107348860
2-fluoro-1-[(2-methylsulfonylphenyl)methyl]-3-nitrobenzene
CID 177164518

Frequently Asked Questions

What is the IUPAC name of 6-chloro-3-[(2-fluoro-3-nitrophenyl)methyl]-4-methylchromen-2-one?
The IUPAC name of 6-chloro-3-[(2-fluoro-3-nitrophenyl)methyl]-4-methylchromen-2-one (CID 174695864) is 6-chloro-3-[(2-fluoro-3-nitrophenyl)methyl]-4-methylchromen-2-one.
What is the SMILES notation for 6-chloro-3-[(2-fluoro-3-nitrophenyl)methyl]-4-methylchromen-2-one?
The canonical SMILES for 6-chloro-3-[(2-fluoro-3-nitrophenyl)methyl]-4-methylchromen-2-one is Cc1c(Cc2cccc([N+](=O)[O-])c2F)c(=O)oc2ccc(Cl)cc12.
What is the InChIKey of 6-chloro-3-[(2-fluoro-3-nitrophenyl)methyl]-4-methylchromen-2-one?
The InChIKey is YXICCDDTCUPSOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11ClFNO4/c1-9-12-8-11(18)5-6-15(12)24-17(21)13(9)7-10-3-2-4-14(16(10)19)20(22)23/h2-6,8H,7H2,1H3.
What are the key properties of 6-chloro-3-[(2-fluoro-3-nitrophenyl)methyl]-4-methylchromen-2-one?
6-chloro-3-[(2-fluoro-3-nitrophenyl)methyl]-4-methylchromen-2-one has a molecular weight of 347.73 g/mol, XLogP of 4.39, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-3-[(2-fluoro-3-nitrophenyl)methyl]-4-methylchromen-2-one is sourced from PubChem (CID 174695864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).