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

C17H13NO5 — CID 11483741

IUPAC3-[hydroxy-(3-nitrophenyl)methyl]-6-methylchromen-4-one
SMILESCc1ccc2occ(C(O)c3cccc([N+](=O)[O-])c3)c(=O)c2c1
InChIInChI=1S/C17H13NO5/c1-10-5-6-15-13(7-10)17(20)14(9-23-15)16(19)11-3-2-4-12(8-11)18(21)22/h2-9,16,19H,1H3
InChIKeyNWFRNIOHGUQYKU-UHFFFAOYSA-N
MW311.29 g/mol
LogP3.09
Rot. Bonds3

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

3-[hydroxy-(3-nitrophenyl)methyl]-6-methylchromen-4-one (PubChem CID 11483741) has the molecular formula C17H13NO5 and a molecular weight of 311.29 g/mol. Its IUPAC name is 3-[hydroxy-(3-nitrophenyl)methyl]-6-methylchromen-4-one.

Molecular Properties

Compound Name3-[hydroxy-(3-nitrophenyl)methyl]-6-methylchromen-4-one
PubChem CID11483741
Molecular FormulaC17H13NO5
Molecular Weight311.29 g/mol
Exact Mass311.08
IUPAC Name3-[hydroxy-(3-nitrophenyl)methyl]-6-methylchromen-4-one
SMILESCc1ccc2occ(C(O)c3cccc([N+](=O)[O-])c3)c(=O)c2c1
InChIInChI=1S/C17H13NO5/c1-10-5-6-15-13(7-10)17(20)14(9-23-15)16(19)11-3-2-4-12(8-11)18(21)22/h2-9,16,19H,1H3
InChIKeyNWFRNIOHGUQYKU-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'}

Analyze 3-[hydroxy-(3-nitrophenyl)methyl]-6-methylchromen-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[hydroxy-(2-nitrophenyl)methyl]-6-methylchromen-4-one
CID 11197695
(E)-3-(6-methyl-4-oxochromen-3-yl)-N-(3-nitrophenyl)prop-2-enamide
CID 108805085
(S)-(3-nitrophenyl)-phenylmethanol
CID 15984760
(R)-(3,4-dimethylphenyl)-(3-nitrophenyl)methanol
CID 100803950
2-[(2-amino-5-methylphenyl)-(3-nitrophenyl)methyl]-4-methylaniline
CID 102249286
(R)-dibenzofuran-3-yl-(3-nitrophenyl)methanol
CID 100804365
(1S,2R)-1-amino-1-(3-nitrophenyl)propan-2-ol
CID 130639568
3-(4-methylphenyl)-5-nitro-1-benzofuran
CID 139185985
3-(3-nitrophenyl)pentane-2,4-diol
CID 10376360
1-methyl-3-nitrobenzene
CID 7422
2-(2-methoxy-4-methylphenoxy)-1-(3-nitrophenyl)ethanol
CID 109414141
(R)-(4-ethoxyphenyl)-(3-nitrophenyl)methanol
CID 100803960

Frequently Asked Questions

What is the IUPAC name of 3-[hydroxy-(3-nitrophenyl)methyl]-6-methylchromen-4-one?
The IUPAC name of 3-[hydroxy-(3-nitrophenyl)methyl]-6-methylchromen-4-one (CID 11483741) is 3-[hydroxy-(3-nitrophenyl)methyl]-6-methylchromen-4-one.
What is the SMILES notation for 3-[hydroxy-(3-nitrophenyl)methyl]-6-methylchromen-4-one?
The canonical SMILES for 3-[hydroxy-(3-nitrophenyl)methyl]-6-methylchromen-4-one is Cc1ccc2occ(C(O)c3cccc([N+](=O)[O-])c3)c(=O)c2c1.
What is the InChIKey of 3-[hydroxy-(3-nitrophenyl)methyl]-6-methylchromen-4-one?
The InChIKey is NWFRNIOHGUQYKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13NO5/c1-10-5-6-15-13(7-10)17(20)14(9-23-15)16(19)11-3-2-4-12(8-11)18(21)22/h2-9,16,19H,1H3.
What are the key properties of 3-[hydroxy-(3-nitrophenyl)methyl]-6-methylchromen-4-one?
3-[hydroxy-(3-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-(3-nitrophenyl)methyl]-6-methylchromen-4-one is sourced from PubChem (CID 11483741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).