[4-methyl-2-oxo-7-[3-(1,2,4-triazol-1-yl)propoxy]chromen-3-yl] nitrate

C15H14N4O6 — CID 141249896

IUPAC[4-methyl-2-oxo-7-[3-(1,2,4-triazol-1-yl)propoxy]chromen-3-yl] nitrate
SMILESCc1c(O[N+](=O)[O-])c(=O)oc2cc(OCCCn3cncn3)ccc12
InChIInChI=1S/C15H14N4O6/c1-10-12-4-3-11(23-6-2-5-18-9-16-8-17-18)7-13(12)24-15(20)14(10)25-19(21)22/h3-4,7-9H,2,5-6H2,1H3
InChIKeyUBVIOLNIXMBUMT-UHFFFAOYSA-N
MW346.30 g/mol
LogP1.73
Rot. Bonds7

About [4-methyl-2-oxo-7-[3-(1,2,4-triazol-1-yl)propoxy]chromen-3-yl] nitrate

[4-methyl-2-oxo-7-[3-(1,2,4-triazol-1-yl)propoxy]chromen-3-yl] nitrate (PubChem CID 141249896) has the molecular formula C15H14N4O6 and a molecular weight of 346.30 g/mol. Its IUPAC name is [4-methyl-2-oxo-7-[3-(1,2,4-triazol-1-yl)propoxy]chromen-3-yl] nitrate.

Molecular Properties

Compound Name[4-methyl-2-oxo-7-[3-(1,2,4-triazol-1-yl)propoxy]chromen-3-yl] nitrate
PubChem CID141249896
Molecular FormulaC15H14N4O6
Molecular Weight346.30 g/mol
Exact Mass346.09
IUPAC Name[4-methyl-2-oxo-7-[3-(1,2,4-triazol-1-yl)propoxy]chromen-3-yl] nitrate
SMILESCc1c(O[N+](=O)[O-])c(=O)oc2cc(OCCCn3cncn3)ccc12
InChIInChI=1S/C15H14N4O6/c1-10-12-4-3-11(23-6-2-5-18-9-16-8-17-18)7-13(12)24-15(20)14(10)25-19(21)22/h3-4,7-9H,2,5-6H2,1H3
InChIKeyUBVIOLNIXMBUMT-UHFFFAOYSA-N
XLogP1.73
TPSA122.52 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.30
LogP ≤ 51.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-7-[4-(1,2,4-triazol-1-yl)butoxy]chromen-2-one
CID 53320472
4-methyl-7-[5-(1,2,4-triazol-1-yl)pentoxy]chromen-2-one
CID 53320470
3-[4-[(3,4-dimethyl-2-oxochromen-7-yl)oxymethyl]piperidin-1-yl]propyl nitrate
CID 155546201
3,4-dimethyl-7-(2-phenoxyethoxy)chromen-2-one
CID 11843295
12-(3,4-dimethyl-2-oxochromen-7-yl)oxydodecyl propanoate
CID 164597251
4-[3-(1,2,4-triazol-1-yl)propoxy]benzoic acid
CID 63073725
4-[3-(1,2,4-triazol-1-yl)propoxy]benzonitrile
CID 43289176
2-(3,4-dimethyl-2-oxochromen-7-yl)oxyacetaldehyde
CID 11148965
2-(3,4-dimethyl-2-oxochromen-7-yl)oxy-N,N-diethylacetamide
CID 770841
3-chloro-4-methyl-7-[(4-nitrophenyl)methoxy]chromen-2-one
CID 879390
7-[4-(3,4-dihydro-1H-isoquinolin-2-yl)butoxy]-3,4-dimethylchromen-2-one;hydrochloride
CID 155559130
7-ethoxy-4-methyl-2-oxochromene-3-carboxylic acid
CID 102547088

Frequently Asked Questions

What is the IUPAC name of [4-methyl-2-oxo-7-[3-(1,2,4-triazol-1-yl)propoxy]chromen-3-yl] nitrate?
The IUPAC name of [4-methyl-2-oxo-7-[3-(1,2,4-triazol-1-yl)propoxy]chromen-3-yl] nitrate (CID 141249896) is [4-methyl-2-oxo-7-[3-(1,2,4-triazol-1-yl)propoxy]chromen-3-yl] nitrate.
What is the SMILES notation for [4-methyl-2-oxo-7-[3-(1,2,4-triazol-1-yl)propoxy]chromen-3-yl] nitrate?
The canonical SMILES for [4-methyl-2-oxo-7-[3-(1,2,4-triazol-1-yl)propoxy]chromen-3-yl] nitrate is Cc1c(O[N+](=O)[O-])c(=O)oc2cc(OCCCn3cncn3)ccc12.
What is the InChIKey of [4-methyl-2-oxo-7-[3-(1,2,4-triazol-1-yl)propoxy]chromen-3-yl] nitrate?
The InChIKey is UBVIOLNIXMBUMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N4O6/c1-10-12-4-3-11(23-6-2-5-18-9-16-8-17-18)7-13(12)24-15(20)14(10)25-19(21)22/h3-4,7-9H,2,5-6H2,1H3.
What are the key properties of [4-methyl-2-oxo-7-[3-(1,2,4-triazol-1-yl)propoxy]chromen-3-yl] nitrate?
[4-methyl-2-oxo-7-[3-(1,2,4-triazol-1-yl)propoxy]chromen-3-yl] nitrate has a molecular weight of 346.30 g/mol, XLogP of 1.73, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [4-methyl-2-oxo-7-[3-(1,2,4-triazol-1-yl)propoxy]chromen-3-yl] nitrate is sourced from PubChem (CID 141249896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).