4-methyl-3-(2-methylphenyl)-6-nitrochromen-2-one

C17H13NO4 — CID 177149503

IUPAC4-methyl-3-(2-methylphenyl)-6-nitrochromen-2-one
SMILESCc1ccccc1-c1c(C)c2cc([N+](=O)[O-])ccc2oc1=O
InChIInChI=1S/C17H13NO4/c1-10-5-3-4-6-13(10)16-11(2)14-9-12(18(20)21)7-8-15(14)22-17(16)19/h3-9H,1-2H3
InChIKeyOIAKMRBXRFCIGX-UHFFFAOYSA-N
MW295.29 g/mol
LogP3.99
Rot. Bonds2

About 4-methyl-3-(2-methylphenyl)-6-nitrochromen-2-one

4-methyl-3-(2-methylphenyl)-6-nitrochromen-2-one (PubChem CID 177149503) has the molecular formula C17H13NO4 and a molecular weight of 295.29 g/mol. Its IUPAC name is 4-methyl-3-(2-methylphenyl)-6-nitrochromen-2-one.

Molecular Properties

Compound Name4-methyl-3-(2-methylphenyl)-6-nitrochromen-2-one
PubChem CID177149503
Molecular FormulaC17H13NO4
Molecular Weight295.29 g/mol
Exact Mass295.08
IUPAC Name4-methyl-3-(2-methylphenyl)-6-nitrochromen-2-one
SMILESCc1ccccc1-c1c(C)c2cc([N+](=O)[O-])ccc2oc1=O
InChIInChI=1S/C17H13NO4/c1-10-5-3-4-6-13(10)16-11(2)14-9-12(18(20)21)7-8-15(14)22-17(16)19/h3-9H,1-2H3
InChIKeyOIAKMRBXRFCIGX-UHFFFAOYSA-N
XLogP3.99
TPSA73.35 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.29
LogP ≤ 53.99
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

4-methyl-6-nitro-2-oxochromene-3-carboxylic acid
CID 122370130
2-(2-methylphenyl)-6-nitro-3,1-benzoxazin-4-one
CID 10016605
N-(2-methylphenyl)-2,5-dinitro-1-benzofuran-3-amine
CID 3117465
4-amino-3,6-dinitrochromen-2-one
CID 4118754
1,3-dimethyl-2-(2-methyl-4-nitrophenyl)benzene
CID 23565474
7-nitro-4-phenyl-2-(2-phenylethynyl)xanthen-9-one
CID 46188831
2-(4-hydroxy-2-oxochromen-3-yl)-6-nitroquinoline-4-carboxamide
CID 137185746
4-(4-methylpiperazin-1-yl)-3,6-dinitrochromen-2-one
CID 3471221
4,6-dimethyl-3,7-diphenylpyrano[3,2-g]chromene-2,8-dione
CID 3437445
ethyl 6-nitro-4-oxo-2-phenylchromene-3-carboxylate
CID 132514498
2-(bromomethyl)-8-nitrobenzo[c]chromen-6-one
CID 11279054
1-methyl-2,4-dinitrobenzene;1,2-xylene
CID 88735463

Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-(2-methylphenyl)-6-nitrochromen-2-one?
The IUPAC name of 4-methyl-3-(2-methylphenyl)-6-nitrochromen-2-one (CID 177149503) is 4-methyl-3-(2-methylphenyl)-6-nitrochromen-2-one.
What is the SMILES notation for 4-methyl-3-(2-methylphenyl)-6-nitrochromen-2-one?
The canonical SMILES for 4-methyl-3-(2-methylphenyl)-6-nitrochromen-2-one is Cc1ccccc1-c1c(C)c2cc([N+](=O)[O-])ccc2oc1=O.
What is the InChIKey of 4-methyl-3-(2-methylphenyl)-6-nitrochromen-2-one?
The InChIKey is OIAKMRBXRFCIGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13NO4/c1-10-5-3-4-6-13(10)16-11(2)14-9-12(18(20)21)7-8-15(14)22-17(16)19/h3-9H,1-2H3.
What are the key properties of 4-methyl-3-(2-methylphenyl)-6-nitrochromen-2-one?
4-methyl-3-(2-methylphenyl)-6-nitrochromen-2-one has a molecular weight of 295.29 g/mol, XLogP of 3.99, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-(2-methylphenyl)-6-nitrochromen-2-one is sourced from PubChem (CID 177149503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).