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

C18H13NO6 — CID 733897

IUPAC(4-methyl-2-oxochromen-7-yl) 3-methyl-4-nitrobenzoate
SMILESCc1cc(C(=O)Oc2ccc3c(C)cc(=O)oc3c2)ccc1[N+](=O)[O-]
InChIInChI=1S/C18H13NO6/c1-10-8-17(20)25-16-9-13(4-5-14(10)16)24-18(21)12-3-6-15(19(22)23)11(2)7-12/h3-9H,1-2H3
InChIKeyLUPXEHMYLYDIIP-UHFFFAOYSA-N
MW339.30 g/mol
LogP3.54
Rot. Bonds3

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

(4-methyl-2-oxochromen-7-yl) 3-methyl-4-nitrobenzoate (PubChem CID 733897) has the molecular formula C18H13NO6 and a molecular weight of 339.30 g/mol. Its IUPAC name is (4-methyl-2-oxochromen-7-yl) 3-methyl-4-nitrobenzoate.

Molecular Properties

Compound Name(4-methyl-2-oxochromen-7-yl) 3-methyl-4-nitrobenzoate
PubChem CID733897
Molecular FormulaC18H13NO6
Molecular Weight339.30 g/mol
Exact Mass339.07
IUPAC Name(4-methyl-2-oxochromen-7-yl) 3-methyl-4-nitrobenzoate
SMILESCc1cc(C(=O)Oc2ccc3c(C)cc(=O)oc3c2)ccc1[N+](=O)[O-]
InChIInChI=1S/C18H13NO6/c1-10-8-17(20)25-16-9-13(4-5-14(10)16)24-18(21)12-3-6-15(19(22)23)11(2)7-12/h3-9H,1-2H3
InChIKeyLUPXEHMYLYDIIP-UHFFFAOYSA-N
XLogP3.54
TPSA99.65 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.30
LogP ≤ 53.54
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'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

(4-methyl-2-oxochromen-7-yl) 4-ethoxybenzoate
CID 836179
(7-methyl-2-oxochromen-4-yl)methyl 3-methyl-4-nitrobenzoate
CID 2630195
(4-methyl-2-oxochromen-7-yl) 4-cyanobenzoate
CID 2683918
(4-methyl-2-oxochromen-7-yl) 4-[(4-methoxyphenyl)diazenyl]benzoate
CID 101178853
(4-ethyl-2-oxochromen-7-yl) 3-nitrobenzoate
CID 7925901
(4-methyl-2-oxochromen-7-yl) 2-chlorobenzoate
CID 802470
(4-methyl-2-oxochromen-7-yl) 2-methylpropanoate
CID 728527
[3-(4-methyl-2-oxochromen-7-yl)oxy-4-oxochromen-7-yl] 2-methyl-3-nitrobenzoate
CID 23856069
(4-phenylmethoxycarbonylphenyl) 3-methyl-4-nitrobenzoate
CID 1194547
[4-(2-methoxyethyl)phenyl] 3-methyl-4-nitrobenzoate
CID 8867383
[4-(1,3-dioxoisoindol-2-yl)phenyl] 3-methyl-4-nitrobenzoate
CID 19181898
(3-oxobenzo[f]chromen-1-yl)methyl 3-methyl-4-nitrobenzoate
CID 2630197

Frequently Asked Questions

What is the IUPAC name of (4-methyl-2-oxochromen-7-yl) 3-methyl-4-nitrobenzoate?
The IUPAC name of (4-methyl-2-oxochromen-7-yl) 3-methyl-4-nitrobenzoate (CID 733897) is (4-methyl-2-oxochromen-7-yl) 3-methyl-4-nitrobenzoate.
What is the SMILES notation for (4-methyl-2-oxochromen-7-yl) 3-methyl-4-nitrobenzoate?
The canonical SMILES for (4-methyl-2-oxochromen-7-yl) 3-methyl-4-nitrobenzoate is Cc1cc(C(=O)Oc2ccc3c(C)cc(=O)oc3c2)ccc1[N+](=O)[O-].
What is the InChIKey of (4-methyl-2-oxochromen-7-yl) 3-methyl-4-nitrobenzoate?
The InChIKey is LUPXEHMYLYDIIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13NO6/c1-10-8-17(20)25-16-9-13(4-5-14(10)16)24-18(21)12-3-6-15(19(22)23)11(2)7-12/h3-9H,1-2H3.
What are the key properties of (4-methyl-2-oxochromen-7-yl) 3-methyl-4-nitrobenzoate?
(4-methyl-2-oxochromen-7-yl) 3-methyl-4-nitrobenzoate has a molecular weight of 339.30 g/mol, XLogP of 3.54, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methyl-2-oxochromen-7-yl) 3-methyl-4-nitrobenzoate is sourced from PubChem (CID 733897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).