6,7-dimethoxy-4-[(2-nitroimidazol-1-yl)methyl]chromen-2-one

C15H13N3O6 — CID 14873823

IUPAC6,7-dimethoxy-4-[(2-nitroimidazol-1-yl)methyl]chromen-2-one
SMILESCOc1cc2oc(=O)cc(Cn3ccnc3[N+](=O)[O-])c2cc1OC
InChIInChI=1S/C15H13N3O6/c1-22-12-6-10-9(8-17-4-3-16-15(17)18(20)21)5-14(19)24-11(10)7-13(12)23-2/h3-7H,8H2,1-2H3
InChIKeyGTNRIJUZFWOXBR-UHFFFAOYSA-N
MW331.28 g/mol
LogP1.96
Rot. Bonds5

About 6,7-dimethoxy-4-[(2-nitroimidazol-1-yl)methyl]chromen-2-one

6,7-dimethoxy-4-[(2-nitroimidazol-1-yl)methyl]chromen-2-one (PubChem CID 14873823) has the molecular formula C15H13N3O6 and a molecular weight of 331.28 g/mol. Its IUPAC name is 6,7-dimethoxy-4-[(2-nitroimidazol-1-yl)methyl]chromen-2-one.

Molecular Properties

Compound Name6,7-dimethoxy-4-[(2-nitroimidazol-1-yl)methyl]chromen-2-one
PubChem CID14873823
Molecular FormulaC15H13N3O6
Molecular Weight331.28 g/mol
Exact Mass331.08
IUPAC Name6,7-dimethoxy-4-[(2-nitroimidazol-1-yl)methyl]chromen-2-one
SMILESCOc1cc2oc(=O)cc(Cn3ccnc3[N+](=O)[O-])c2cc1OC
InChIInChI=1S/C15H13N3O6/c1-22-12-6-10-9(8-17-4-3-16-15(17)18(20)21)5-14(19)24-11(10)7-13(12)23-2/h3-7H,8H2,1-2H3
InChIKeyGTNRIJUZFWOXBR-UHFFFAOYSA-N
XLogP1.96
TPSA109.63 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.28
LogP ≤ 51.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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-(chloromethyl)-6,7-dimethoxychromen-2-one
CID 12070149
2-(6,7-dimethoxy-2-oxochromen-4-yl)acetate
CID 25272422
(6,7-dimethoxy-2-oxochromen-4-yl)methyl-dimethylsulfanium tetrafluoroborate
CID 139891508
ethyl 2-(6,7-dimethoxy-2-oxochromen-4-yl)acetate
CID 11358293
(6,7-dimethyl-2-oxochromen-4-yl)methyl 4,5-dimethoxy-2-nitrobenzoate
CID 7235720
methyl 3-(2-nitroimidazol-1-yl)propanoate
CID 15749951
(2R)-2-amino-3-(6,7-dimethoxy-2-oxochromen-4-yl)propanoic acid
CID 15337094
6-bromo-4-ethyl-7-methoxychromen-2-one
CID 130464576
4-ethyl-7-hydroxy-6-methoxychromen-2-one
CID 119087961
1-[2-[4-[(2S,3R)-4-(3,4-dimethoxyphenyl)-2,3-dimethylbutyl]-2-methoxyphenoxy]ethyl]-2-nitroimidazole
CID 86306097
1-[(2-methoxy-5-nitrophenyl)methyl]imidazole-2-carbaldehyde
CID 55048656
1-[(3,3-dimethyloxiran-2-yl)methyl]-2-nitroimidazole
CID 10012938

Frequently Asked Questions

What is the IUPAC name of 6,7-dimethoxy-4-[(2-nitroimidazol-1-yl)methyl]chromen-2-one?
The IUPAC name of 6,7-dimethoxy-4-[(2-nitroimidazol-1-yl)methyl]chromen-2-one (CID 14873823) is 6,7-dimethoxy-4-[(2-nitroimidazol-1-yl)methyl]chromen-2-one.
What is the SMILES notation for 6,7-dimethoxy-4-[(2-nitroimidazol-1-yl)methyl]chromen-2-one?
The canonical SMILES for 6,7-dimethoxy-4-[(2-nitroimidazol-1-yl)methyl]chromen-2-one is COc1cc2oc(=O)cc(Cn3ccnc3[N+](=O)[O-])c2cc1OC.
What is the InChIKey of 6,7-dimethoxy-4-[(2-nitroimidazol-1-yl)methyl]chromen-2-one?
The InChIKey is GTNRIJUZFWOXBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13N3O6/c1-22-12-6-10-9(8-17-4-3-16-15(17)18(20)21)5-14(19)24-11(10)7-13(12)23-2/h3-7H,8H2,1-2H3.
What are the key properties of 6,7-dimethoxy-4-[(2-nitroimidazol-1-yl)methyl]chromen-2-one?
6,7-dimethoxy-4-[(2-nitroimidazol-1-yl)methyl]chromen-2-one has a molecular weight of 331.28 g/mol, XLogP of 1.96, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7-dimethoxy-4-[(2-nitroimidazol-1-yl)methyl]chromen-2-one is sourced from PubChem (CID 14873823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).