(7-methyl-2-oxochromen-4-yl)methyl 2-(2-nitrophenyl)acetate

C19H15NO6 — CID 3310308

IUPAC(7-methyl-2-oxochromen-4-yl)methyl 2-(2-nitrophenyl)acetate
SMILESCc1ccc2c(COC(=O)Cc3ccccc3[N+](=O)[O-])cc(=O)oc2c1
InChIInChI=1S/C19H15NO6/c1-12-6-7-15-14(10-19(22)26-17(15)8-12)11-25-18(21)9-13-4-2-3-5-16(13)20(23)24/h2-8,10H,9,11H2,1H3
InChIKeyQQDOBAPDLSCINI-UHFFFAOYSA-N
MW353.33 g/mol
LogP3.30
Rot. Bonds5

About (7-methyl-2-oxochromen-4-yl)methyl 2-(2-nitrophenyl)acetate

(7-methyl-2-oxochromen-4-yl)methyl 2-(2-nitrophenyl)acetate (PubChem CID 3310308) 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 2-(2-nitrophenyl)acetate.

Molecular Properties

Compound Name(7-methyl-2-oxochromen-4-yl)methyl 2-(2-nitrophenyl)acetate
PubChem CID3310308
Molecular FormulaC19H15NO6
Molecular Weight353.33 g/mol
Exact Mass353.09
IUPAC Name(7-methyl-2-oxochromen-4-yl)methyl 2-(2-nitrophenyl)acetate
SMILESCc1ccc2c(COC(=O)Cc3ccccc3[N+](=O)[O-])cc(=O)oc2c1
InChIInChI=1S/C19H15NO6/c1-12-6-7-15-14(10-19(22)26-17(15)8-12)11-25-18(21)9-13-4-2-3-5-16(13)20(23)24/h2-8,10H,9,11H2,1H3
InChIKeyQQDOBAPDLSCINI-UHFFFAOYSA-N
XLogP3.30
TPSA99.65 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.33
LogP ≤ 53.30
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-oxochromen-4-yl)methyl 3-methyl-4-nitrobenzoate
CID 2630195
(7-methyl-2-oxochromen-4-yl)methyl 3-methyl-2-nitrobenzoate
CID 3692871
(7-methyl-2-oxochromen-4-yl)methyl 2-(6-hydroxy-1-benzofuran-3-yl)acetate
CID 7414844
(7-methyl-2-oxochromen-4-yl)methyl 2-[(2-phenylacetyl)amino]acetate
CID 30112317
(7-methyl-2-oxochromen-4-yl)methyl 3-(2-ethoxyphenyl)propanoate
CID 7524489
(7-methyl-2-oxochromen-4-yl)methyl 2-(2-ethoxyphenoxy)acetate
CID 7844520
(7-methyl-2-oxochromen-4-yl)methyl 2-(2-cyanophenoxy)acetate
CID 5172794
(7-methyl-2-oxochromen-4-yl)methyl 1-oxidopyridin-1-ium-4-carboxylate
CID 7833913
(7-methyl-2-oxochromen-4-yl)methyl 2,3,4,5,6-pentamethylbenzoate
CID 7235435
(7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl 2-(6-methyl-1-benzofuran-3-yl)acetate
CID 7872158
(7-methyl-2-oxochromen-4-yl)methyl 2,5-dimethylbenzoate
CID 2629840
(7-methyl-2-oxochromen-4-yl)methyl 2-[(7-methyl-2-oxochromen-4-yl)methylsulfanyl]benzoate
CID 4690964

Frequently Asked Questions

What is the IUPAC name of (7-methyl-2-oxochromen-4-yl)methyl 2-(2-nitrophenyl)acetate?
The IUPAC name of (7-methyl-2-oxochromen-4-yl)methyl 2-(2-nitrophenyl)acetate (CID 3310308) is (7-methyl-2-oxochromen-4-yl)methyl 2-(2-nitrophenyl)acetate.
What is the SMILES notation for (7-methyl-2-oxochromen-4-yl)methyl 2-(2-nitrophenyl)acetate?
The canonical SMILES for (7-methyl-2-oxochromen-4-yl)methyl 2-(2-nitrophenyl)acetate is Cc1ccc2c(COC(=O)Cc3ccccc3[N+](=O)[O-])cc(=O)oc2c1.
What is the InChIKey of (7-methyl-2-oxochromen-4-yl)methyl 2-(2-nitrophenyl)acetate?
The InChIKey is QQDOBAPDLSCINI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15NO6/c1-12-6-7-15-14(10-19(22)26-17(15)8-12)11-25-18(21)9-13-4-2-3-5-16(13)20(23)24/h2-8,10H,9,11H2,1H3.
What are the key properties of (7-methyl-2-oxochromen-4-yl)methyl 2-(2-nitrophenyl)acetate?
(7-methyl-2-oxochromen-4-yl)methyl 2-(2-nitrophenyl)acetate has a molecular weight of 353.33 g/mol, XLogP of 3.30, 5 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 2-(2-nitrophenyl)acetate is sourced from PubChem (CID 3310308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).