(7-methyl-2-oxochromen-4-yl)methyl 3-methyl-2-nitrobenzoate

C19H15NO6 — CID 3692871

IUPAC(7-methyl-2-oxochromen-4-yl)methyl 3-methyl-2-nitrobenzoate
SMILESCc1ccc2c(COC(=O)c3cccc(C)c3[N+](=O)[O-])cc(=O)oc2c1
InChIInChI=1S/C19H15NO6/c1-11-6-7-14-13(9-17(21)26-16(14)8-11)10-25-19(22)15-5-3-4-12(2)18(15)20(23)24/h3-9H,10H2,1-2H3
InChIKeyOMMVDTUGPBJHNE-UHFFFAOYSA-N
MW353.33 g/mol
LogP3.68
Rot. Bonds4

About (7-methyl-2-oxochromen-4-yl)methyl 3-methyl-2-nitrobenzoate

(7-methyl-2-oxochromen-4-yl)methyl 3-methyl-2-nitrobenzoate (PubChem CID 3692871) has the molecular formula C19H15NO6 and a molecular weight of 353.33 g/mol. Its IUPAC name is (7-methyl-2-oxochromen-4-yl)methyl 3-methyl-2-nitrobenzoate.

Molecular Properties

Compound Name(7-methyl-2-oxochromen-4-yl)methyl 3-methyl-2-nitrobenzoate
PubChem CID3692871
Molecular FormulaC19H15NO6
Molecular Weight353.33 g/mol
Exact Mass353.09
IUPAC Name(7-methyl-2-oxochromen-4-yl)methyl 3-methyl-2-nitrobenzoate
SMILESCc1ccc2c(COC(=O)c3cccc(C)c3[N+](=O)[O-])cc(=O)oc2c1
InChIInChI=1S/C19H15NO6/c1-11-6-7-14-13(9-17(21)26-16(14)8-11)10-25-19(22)15-5-3-4-12(2)18(15)20(23)24/h3-9H,10H2,1-2H3
InChIKeyOMMVDTUGPBJHNE-UHFFFAOYSA-N
XLogP3.68
TPSA99.65 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.33
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

(7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl 3-methyl-2-nitrobenzoate
CID 4647047
(7-methyl-2-oxochromen-4-yl)methyl 2,5-dimethylbenzoate
CID 2629840
(7-methyl-2-oxochromen-4-yl)methyl 3-methyl-4-nitrobenzoate
CID 2630195
(7-methyl-2-oxochromen-4-yl)methyl 2-(2-nitrophenyl)acetate
CID 3310308
(7-methyl-2-oxochromen-4-yl)methyl 2-[(7-methyl-2-oxochromen-4-yl)methylsulfanyl]benzoate
CID 4690964
(7-methyl-2-oxochromen-4-yl)methyl 2,3,4,5,6-pentamethylbenzoate
CID 7235435
(7-methyl-2-oxochromen-4-yl)methyl 1-oxidopyridin-1-ium-4-carboxylate
CID 7833913
(7-methyl-2-oxochromen-4-yl)methyl 4-iodobenzoate
CID 2628144
(7-methyl-2-oxochromen-4-yl)methyl 2-ethoxypyridine-3-carboxylate
CID 2630298
(7-methyl-2-oxochromen-4-yl)methyl 2-(2-phenoxyethoxy)benzoate
CID 4236785
(7-methyl-2-oxochromen-4-yl)methyl 2-(2-cyanophenyl)sulfanylbenzoate
CID 4281087
(7-methyl-2-oxochromen-4-yl)methyl 2-amino-4-fluorobenzoate
CID 27997956

Frequently Asked Questions

What is the IUPAC name of (7-methyl-2-oxochromen-4-yl)methyl 3-methyl-2-nitrobenzoate?
The IUPAC name of (7-methyl-2-oxochromen-4-yl)methyl 3-methyl-2-nitrobenzoate (CID 3692871) is (7-methyl-2-oxochromen-4-yl)methyl 3-methyl-2-nitrobenzoate.
What is the SMILES notation for (7-methyl-2-oxochromen-4-yl)methyl 3-methyl-2-nitrobenzoate?
The canonical SMILES for (7-methyl-2-oxochromen-4-yl)methyl 3-methyl-2-nitrobenzoate is Cc1ccc2c(COC(=O)c3cccc(C)c3[N+](=O)[O-])cc(=O)oc2c1.
What is the InChIKey of (7-methyl-2-oxochromen-4-yl)methyl 3-methyl-2-nitrobenzoate?
The InChIKey is OMMVDTUGPBJHNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15NO6/c1-11-6-7-14-13(9-17(21)26-16(14)8-11)10-25-19(22)15-5-3-4-12(2)18(15)20(23)24/h3-9H,10H2,1-2H3.
What are the key properties of (7-methyl-2-oxochromen-4-yl)methyl 3-methyl-2-nitrobenzoate?
(7-methyl-2-oxochromen-4-yl)methyl 3-methyl-2-nitrobenzoate has a molecular weight of 353.33 g/mol, XLogP of 3.68, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (7-methyl-2-oxochromen-4-yl)methyl 3-methyl-2-nitrobenzoate is sourced from PubChem (CID 3692871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).