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

C19H15NO6 — CID 2630195

IUPAC(7-methyl-2-oxochromen-4-yl)methyl 3-methyl-4-nitrobenzoate
SMILESCc1ccc2c(COC(=O)c3ccc([N+](=O)[O-])c(C)c3)cc(=O)oc2c1
InChIInChI=1S/C19H15NO6/c1-11-3-5-15-14(9-18(21)26-17(15)7-11)10-25-19(22)13-4-6-16(20(23)24)12(2)8-13/h3-9H,10H2,1-2H3
InChIKeyJHMKSGJITCMFKO-UHFFFAOYSA-N
MW353.33 g/mol
LogP3.68
Rot. Bonds4

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

(7-methyl-2-oxochromen-4-yl)methyl 3-methyl-4-nitrobenzoate (PubChem CID 2630195) 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-4-nitrobenzoate.

Molecular Properties

Compound Name(7-methyl-2-oxochromen-4-yl)methyl 3-methyl-4-nitrobenzoate
PubChem CID2630195
Molecular FormulaC19H15NO6
Molecular Weight353.33 g/mol
Exact Mass353.09
IUPAC Name(7-methyl-2-oxochromen-4-yl)methyl 3-methyl-4-nitrobenzoate
SMILESCc1ccc2c(COC(=O)c3ccc([N+](=O)[O-])c(C)c3)cc(=O)oc2c1
InChIInChI=1S/C19H15NO6/c1-11-3-5-15-14(9-18(21)26-17(15)7-11)10-25-19(22)13-4-6-16(20(23)24)12(2)8-13/h3-9H,10H2,1-2H3
InChIKeyJHMKSGJITCMFKO-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

(3-oxobenzo[f]chromen-1-yl)methyl 3-methyl-4-nitrobenzoate
CID 2630197
(6,7-dimethyl-2-oxochromen-4-yl)methyl 4-amino-3-nitrobenzoate
CID 7891148
(7-methyl-2-oxochromen-4-yl)methyl 2-(2-nitrophenyl)acetate
CID 3310308
(7-methyl-2-oxochromen-4-yl)methyl 3-methyl-2-nitrobenzoate
CID 3692871
(7-methyl-2-oxochromen-4-yl)methyl 4-iodobenzoate
CID 2628144
(7-methyl-2-oxochromen-4-yl)methyl 1-oxidopyridin-1-ium-4-carboxylate
CID 7833913
(7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl 4-methyl-3-nitrobenzoate
CID 4014516
(7-methyl-2-oxochromen-4-yl)methyl 5,6,7,8-tetrahydronaphthalene-2-carboxylate
CID 7714918
(7-methyl-2-oxochromen-4-yl)methyl 2,5-dimethylbenzoate
CID 2629840
(4-methyl-2-oxochromen-7-yl) 3-methyl-4-nitrobenzoate
CID 733897
(6-chloro-7-methyl-2-oxochromen-4-yl)methyl 4-methoxy-3-nitrobenzoate
CID 8708284
(7-methyl-2-oxochromen-4-yl)methyl 2,3,4,5,6-pentamethylbenzoate
CID 7235435

Frequently Asked Questions

What is the IUPAC name of (7-methyl-2-oxochromen-4-yl)methyl 3-methyl-4-nitrobenzoate?
The IUPAC name of (7-methyl-2-oxochromen-4-yl)methyl 3-methyl-4-nitrobenzoate (CID 2630195) is (7-methyl-2-oxochromen-4-yl)methyl 3-methyl-4-nitrobenzoate.
What is the SMILES notation for (7-methyl-2-oxochromen-4-yl)methyl 3-methyl-4-nitrobenzoate?
The canonical SMILES for (7-methyl-2-oxochromen-4-yl)methyl 3-methyl-4-nitrobenzoate is Cc1ccc2c(COC(=O)c3ccc([N+](=O)[O-])c(C)c3)cc(=O)oc2c1.
What is the InChIKey of (7-methyl-2-oxochromen-4-yl)methyl 3-methyl-4-nitrobenzoate?
The InChIKey is JHMKSGJITCMFKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15NO6/c1-11-3-5-15-14(9-18(21)26-17(15)7-11)10-25-19(22)13-4-6-16(20(23)24)12(2)8-13/h3-9H,10H2,1-2H3.
What are the key properties of (7-methyl-2-oxochromen-4-yl)methyl 3-methyl-4-nitrobenzoate?
(7-methyl-2-oxochromen-4-yl)methyl 3-methyl-4-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-4-nitrobenzoate is sourced from PubChem (CID 2630195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).