(6,7-dimethyl-2-oxochromen-4-yl)methyl 4-amino-3-nitrobenzoate

C19H16N2O6 — CID 7891148

IUPAC(6,7-dimethyl-2-oxochromen-4-yl)methyl 4-amino-3-nitrobenzoate
SMILESCc1cc2oc(=O)cc(COC(=O)c3ccc(N)c([N+](=O)[O-])c3)c2cc1C
InChIInChI=1S/C19H16N2O6/c1-10-5-14-13(8-18(22)27-17(14)6-11(10)2)9-26-19(23)12-3-4-15(20)16(7-12)21(24)25/h3-8H,9,20H2,1-2H3
InChIKeyBYLYDGVGKRCPFL-UHFFFAOYSA-N
MW368.35 g/mol
LogP3.26
Rot. Bonds4

About (6,7-dimethyl-2-oxochromen-4-yl)methyl 4-amino-3-nitrobenzoate

(6,7-dimethyl-2-oxochromen-4-yl)methyl 4-amino-3-nitrobenzoate (PubChem CID 7891148) has the molecular formula C19H16N2O6 and a molecular weight of 368.35 g/mol. Its IUPAC name is (6,7-dimethyl-2-oxochromen-4-yl)methyl 4-amino-3-nitrobenzoate.

Molecular Properties

Compound Name(6,7-dimethyl-2-oxochromen-4-yl)methyl 4-amino-3-nitrobenzoate
PubChem CID7891148
Molecular FormulaC19H16N2O6
Molecular Weight368.35 g/mol
Exact Mass368.10
IUPAC Name(6,7-dimethyl-2-oxochromen-4-yl)methyl 4-amino-3-nitrobenzoate
SMILESCc1cc2oc(=O)cc(COC(=O)c3ccc(N)c([N+](=O)[O-])c3)c2cc1C
InChIInChI=1S/C19H16N2O6/c1-10-5-14-13(8-18(22)27-17(14)6-11(10)2)9-26-19(23)12-3-4-15(20)16(7-12)21(24)25/h3-8H,9,20H2,1-2H3
InChIKeyBYLYDGVGKRCPFL-UHFFFAOYSA-N
XLogP3.26
TPSA125.67 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.35
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (6,7-dimethyl-2-oxochromen-4-yl)methyl 4-amino-3-nitrobenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(6-chloro-7-methyl-2-oxochromen-4-yl)methyl 4-methoxy-3-nitrobenzoate
CID 8708284
(7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl 4-methyl-3-nitrobenzoate
CID 4014516
(7-methyl-2-oxochromen-4-yl)methyl 3-methyl-4-nitrobenzoate
CID 2630195
(6,7-dimethyl-2-oxochromen-4-yl)methyl 4,5-dimethoxy-2-nitrobenzoate
CID 7235720
(6-chloro-7-methyl-2-oxochromen-4-yl)methyl 4-nitrobenzoate
CID 7834811
(6,7-dimethyl-2-oxochromen-4-yl)methyl 3-methylbenzoate
CID 7382063
(6,7-dimethyl-2-oxochromen-4-yl)methyl 6-nitro-1,3-benzodioxole-5-carboxylate
CID 18194061
(6,7-dimethyl-2-oxochromen-4-yl)methyl 3-ethoxy-4-methoxybenzoate
CID 7558646
(6,7-dimethyl-2-oxochromen-4-yl)methyl 2-(dimethylamino)-5-nitrobenzoate
CID 7684739
(7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl 4-morpholin-4-yl-3-nitrobenzoate
CID 5001156
(7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl 3,4-dimethylbenzoate
CID 4591948
(3-oxobenzo[f]chromen-1-yl)methyl 3-methyl-4-nitrobenzoate
CID 2630197

Frequently Asked Questions

What is the IUPAC name of (6,7-dimethyl-2-oxochromen-4-yl)methyl 4-amino-3-nitrobenzoate?
The IUPAC name of (6,7-dimethyl-2-oxochromen-4-yl)methyl 4-amino-3-nitrobenzoate (CID 7891148) is (6,7-dimethyl-2-oxochromen-4-yl)methyl 4-amino-3-nitrobenzoate.
What is the SMILES notation for (6,7-dimethyl-2-oxochromen-4-yl)methyl 4-amino-3-nitrobenzoate?
The canonical SMILES for (6,7-dimethyl-2-oxochromen-4-yl)methyl 4-amino-3-nitrobenzoate is Cc1cc2oc(=O)cc(COC(=O)c3ccc(N)c([N+](=O)[O-])c3)c2cc1C.
What is the InChIKey of (6,7-dimethyl-2-oxochromen-4-yl)methyl 4-amino-3-nitrobenzoate?
The InChIKey is BYLYDGVGKRCPFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N2O6/c1-10-5-14-13(8-18(22)27-17(14)6-11(10)2)9-26-19(23)12-3-4-15(20)16(7-12)21(24)25/h3-8H,9,20H2,1-2H3.
What are the key properties of (6,7-dimethyl-2-oxochromen-4-yl)methyl 4-amino-3-nitrobenzoate?
(6,7-dimethyl-2-oxochromen-4-yl)methyl 4-amino-3-nitrobenzoate has a molecular weight of 368.35 g/mol, XLogP of 3.26, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (6,7-dimethyl-2-oxochromen-4-yl)methyl 4-amino-3-nitrobenzoate is sourced from PubChem (CID 7891148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).