propan-2-yl 2-(4-methyl-6-nitro-2-oxochromen-7-yl)oxyacetate

C15H15NO7 — CID 19194763

IUPACpropan-2-yl 2-(4-methyl-6-nitro-2-oxochromen-7-yl)oxyacetate
SMILESCc1cc(=O)oc2cc(OCC(=O)OC(C)C)c([N+](=O)[O-])cc12
InChIInChI=1S/C15H15NO7/c1-8(2)22-15(18)7-21-13-6-12-10(5-11(13)16(19)20)9(3)4-14(17)23-12/h4-6,8H,7H2,1-3H3
InChIKeyYEQKUSRBRWSJSW-UHFFFAOYSA-N
MW321.29 g/mol
LogP2.34
Rot. Bonds5

About propan-2-yl 2-(4-methyl-6-nitro-2-oxochromen-7-yl)oxyacetate

propan-2-yl 2-(4-methyl-6-nitro-2-oxochromen-7-yl)oxyacetate (PubChem CID 19194763) has the molecular formula C15H15NO7 and a molecular weight of 321.29 g/mol. Its IUPAC name is propan-2-yl 2-(4-methyl-6-nitro-2-oxochromen-7-yl)oxyacetate.

Molecular Properties

Compound Namepropan-2-yl 2-(4-methyl-6-nitro-2-oxochromen-7-yl)oxyacetate
PubChem CID19194763
Molecular FormulaC15H15NO7
Molecular Weight321.29 g/mol
Exact Mass321.08
IUPAC Namepropan-2-yl 2-(4-methyl-6-nitro-2-oxochromen-7-yl)oxyacetate
SMILESCc1cc(=O)oc2cc(OCC(=O)OC(C)C)c([N+](=O)[O-])cc12
InChIInChI=1S/C15H15NO7/c1-8(2)22-15(18)7-21-13-6-12-10(5-11(13)16(19)20)9(3)4-14(17)23-12/h4-6,8H,7H2,1-3H3
InChIKeyYEQKUSRBRWSJSW-UHFFFAOYSA-N
XLogP2.34
TPSA108.88 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.29
LogP ≤ 52.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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-7-pentoxychromen-2-one
CID 19194754
propan-2-yl 2-(4-methyl-2-oxochromen-7-yl)oxyacetate
CID 2788108
ethyl 2-(6-chloro-4-methyl-2-oxochromen-7-yl)oxyacetate
CID 782904
sodium 2-(6-hydroxy-4-methyl-2-oxochromen-7-yl)oxyacetate
CID 23704348
6-hydroxy-4-methyl-7-nitrochromen-2-one
CID 10987809
tert-butyl 2-(6-chloro-4-methyl-2-oxochromen-7-yl)oxyacetate
CID 854694
2-(6-chloro-4-methyl-2-oxochromen-7-yl)oxyacetic acid
CID 782909
2-(6-ethyl-4-methyl-2-oxochromen-7-yl)oxyacetic acid
CID 794317
propan-2-yl 2-(2-bromo-3-nitrophenoxy)acetate
CID 113497784
[(2R)-1-amino-1-oxopropan-2-yl] 2-(4-methyl-2-oxochromen-7-yl)oxyacetate
CID 7844178
[(2S)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 2-(4-methyl-2-oxochromen-7-yl)oxyacetate
CID 7844184
(4-methyl-2-oxochromen-7-yl) 2-(2-methyl-5-propan-2-ylphenoxy)acetate
CID 7961684

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-(4-methyl-6-nitro-2-oxochromen-7-yl)oxyacetate?
The IUPAC name of propan-2-yl 2-(4-methyl-6-nitro-2-oxochromen-7-yl)oxyacetate (CID 19194763) is propan-2-yl 2-(4-methyl-6-nitro-2-oxochromen-7-yl)oxyacetate.
What is the SMILES notation for propan-2-yl 2-(4-methyl-6-nitro-2-oxochromen-7-yl)oxyacetate?
The canonical SMILES for propan-2-yl 2-(4-methyl-6-nitro-2-oxochromen-7-yl)oxyacetate is Cc1cc(=O)oc2cc(OCC(=O)OC(C)C)c([N+](=O)[O-])cc12.
What is the InChIKey of propan-2-yl 2-(4-methyl-6-nitro-2-oxochromen-7-yl)oxyacetate?
The InChIKey is YEQKUSRBRWSJSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15NO7/c1-8(2)22-15(18)7-21-13-6-12-10(5-11(13)16(19)20)9(3)4-14(17)23-12/h4-6,8H,7H2,1-3H3.
What are the key properties of propan-2-yl 2-(4-methyl-6-nitro-2-oxochromen-7-yl)oxyacetate?
propan-2-yl 2-(4-methyl-6-nitro-2-oxochromen-7-yl)oxyacetate has a molecular weight of 321.29 g/mol, XLogP of 2.34, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-(4-methyl-6-nitro-2-oxochromen-7-yl)oxyacetate is sourced from PubChem (CID 19194763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).