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

C17H13NO5 — CID 11197695

IUPAC3-[hydroxy-(2-nitrophenyl)methyl]-6-methylchromen-4-one
SMILESCc1ccc2occ(C(O)c3ccccc3[N+](=O)[O-])c(=O)c2c1
InChIInChI=1S/C17H13NO5/c1-10-6-7-15-12(8-10)17(20)13(9-23-15)16(19)11-4-2-3-5-14(11)18(21)22/h2-9,16,19H,1H3
InChIKeyYCCAVSGAZTYAOQ-UHFFFAOYSA-N
MW311.29 g/mol
LogP3.09
Rot. Bonds3

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

3-[hydroxy-(2-nitrophenyl)methyl]-6-methylchromen-4-one (PubChem CID 11197695) has the molecular formula C17H13NO5 and a molecular weight of 311.29 g/mol. Its IUPAC name is 3-[hydroxy-(2-nitrophenyl)methyl]-6-methylchromen-4-one.

Molecular Properties

Compound Name3-[hydroxy-(2-nitrophenyl)methyl]-6-methylchromen-4-one
PubChem CID11197695
Molecular FormulaC17H13NO5
Molecular Weight311.29 g/mol
Exact Mass311.08
IUPAC Name3-[hydroxy-(2-nitrophenyl)methyl]-6-methylchromen-4-one
SMILESCc1ccc2occ(C(O)c3ccccc3[N+](=O)[O-])c(=O)c2c1
InChIInChI=1S/C17H13NO5/c1-10-6-7-15-12(8-10)17(20)13(9-23-15)16(19)11-4-2-3-5-14(11)18(21)22/h2-9,16,19H,1H3
InChIKeyYCCAVSGAZTYAOQ-UHFFFAOYSA-N
XLogP3.09
TPSA93.58 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.29
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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Related Compounds

3-[hydroxy-(3-nitrophenyl)methyl]-6-methylchromen-4-one
CID 11483741
3-[(5-bromo-2-nitrophenyl)-hydroxymethyl]chromen-4-one
CID 101381623
7-methyl-3-(2-nitrophenyl)chromen-4-one
CID 11289009
(5-methyl-2-nitrophenyl)-(2-phenoxyphenyl)methanol
CID 163666008
(1R)-1-(5-methyl-2-nitrophenyl)ethanol
CID 144909779
(1S,2S)-1-amino-1-(2-nitrophenyl)propan-2-ol
CID 55270082
6-methyl-4-oxochromene-3-carbonyl chloride
CID 139222977
2-methoxy-6-methyl-3-nitrochromen-4-one
CID 121220404
(S)-1H-indol-3-yl-(2-nitrophenyl)methanol
CID 101411008
(1R)-1-[2-(5-methyl-2-nitrophenoxy)phenyl]ethanol
CID 78941825
(1S)-1-[2-(5-methyl-2-nitrophenoxy)phenyl]ethanol
CID 63374737
1-(2-nitrophenyl)propane-1,2-diol
CID 10943439

Frequently Asked Questions

What is the IUPAC name of 3-[hydroxy-(2-nitrophenyl)methyl]-6-methylchromen-4-one?
The IUPAC name of 3-[hydroxy-(2-nitrophenyl)methyl]-6-methylchromen-4-one (CID 11197695) is 3-[hydroxy-(2-nitrophenyl)methyl]-6-methylchromen-4-one.
What is the SMILES notation for 3-[hydroxy-(2-nitrophenyl)methyl]-6-methylchromen-4-one?
The canonical SMILES for 3-[hydroxy-(2-nitrophenyl)methyl]-6-methylchromen-4-one is Cc1ccc2occ(C(O)c3ccccc3[N+](=O)[O-])c(=O)c2c1.
What is the InChIKey of 3-[hydroxy-(2-nitrophenyl)methyl]-6-methylchromen-4-one?
The InChIKey is YCCAVSGAZTYAOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13NO5/c1-10-6-7-15-12(8-10)17(20)13(9-23-15)16(19)11-4-2-3-5-14(11)18(21)22/h2-9,16,19H,1H3.
What are the key properties of 3-[hydroxy-(2-nitrophenyl)methyl]-6-methylchromen-4-one?
3-[hydroxy-(2-nitrophenyl)methyl]-6-methylchromen-4-one has a molecular weight of 311.29 g/mol, XLogP of 3.09, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[hydroxy-(2-nitrophenyl)methyl]-6-methylchromen-4-one is sourced from PubChem (CID 11197695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).