(7,8-dimethyl-2-oxochromen-4-yl)methyl 2-amino-4-nitrobenzoate

C19H16N2O6 — CID 18084943

IUPAC(7,8-dimethyl-2-oxochromen-4-yl)methyl 2-amino-4-nitrobenzoate
SMILESCc1ccc2c(COC(=O)c3ccc([N+](=O)[O-])cc3N)cc(=O)oc2c1C
InChIInChI=1S/C19H16N2O6/c1-10-3-5-14-12(7-17(22)27-18(14)11(10)2)9-26-19(23)15-6-4-13(21(24)25)8-16(15)20/h3-8H,9,20H2,1-2H3
InChIKeySIPUOYVWUYJIDY-UHFFFAOYSA-N
MW368.35 g/mol
LogP3.26
Rot. Bonds4

About (7,8-dimethyl-2-oxochromen-4-yl)methyl 2-amino-4-nitrobenzoate

(7,8-dimethyl-2-oxochromen-4-yl)methyl 2-amino-4-nitrobenzoate (PubChem CID 18084943) has the molecular formula C19H16N2O6 and a molecular weight of 368.35 g/mol. Its IUPAC name is (7,8-dimethyl-2-oxochromen-4-yl)methyl 2-amino-4-nitrobenzoate.

Molecular Properties

Compound Name(7,8-dimethyl-2-oxochromen-4-yl)methyl 2-amino-4-nitrobenzoate
PubChem CID18084943
Molecular FormulaC19H16N2O6
Molecular Weight368.35 g/mol
Exact Mass368.10
IUPAC Name(7,8-dimethyl-2-oxochromen-4-yl)methyl 2-amino-4-nitrobenzoate
SMILESCc1ccc2c(COC(=O)c3ccc([N+](=O)[O-])cc3N)cc(=O)oc2c1C
InChIInChI=1S/C19H16N2O6/c1-10-3-5-14-12(7-17(22)27-18(14)11(10)2)9-26-19(23)15-6-4-13(21(24)25)8-16(15)20/h3-8H,9,20H2,1-2H3
InChIKeySIPUOYVWUYJIDY-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'}

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Related Compounds

7,8-dimethyl-4-[(4-nitrophenoxy)methyl]chromen-2-one
CID 3538080
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CID 2502829
(7,8-dimethyl-2-oxochromen-4-yl)methyl 4-methylsulfonylbenzoate
CID 7744728
(7,8-dimethyl-2-oxochromen-4-yl)methyl 4-cyanobenzoate
CID 4017961
(7,8-dimethyl-2-oxochromen-4-yl)methyl 2-methyl-5-piperidin-1-ylsulfonylbenzoate
CID 5109449
(6,7-dimethyl-2-oxochromen-4-yl)methyl 2-(dimethylamino)-5-nitrobenzoate
CID 7684739
(7,8-dimethyl-2-oxochromen-4-yl)methyl 5-propan-2-yl-1H-pyrazole-4-carboxylate
CID 56808591
(7,8-dimethyl-2-oxochromen-4-yl)methyl 2,5-dimethyl-1-(4-methylphenyl)pyrrole-3-carboxylate
CID 3969443
(7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl 2-chloro-4-nitrobenzoate
CID 4680999
(7,8-dimethyl-2-oxochromen-4-yl)methyl 4,5-dimethoxy-2-(2-methylpropanoylamino)benzoate
CID 41279511
(7,8-dimethyl-2-oxochromen-4-yl)methyl pyridine-2-carboxylate
CID 2552705
(7,8-dimethyl-2-oxochromen-4-yl)methyl 3,5-dimethyl-1,2-oxazole-4-carboxylate
CID 3620869

Frequently Asked Questions

What is the IUPAC name of (7,8-dimethyl-2-oxochromen-4-yl)methyl 2-amino-4-nitrobenzoate?
The IUPAC name of (7,8-dimethyl-2-oxochromen-4-yl)methyl 2-amino-4-nitrobenzoate (CID 18084943) is (7,8-dimethyl-2-oxochromen-4-yl)methyl 2-amino-4-nitrobenzoate.
What is the SMILES notation for (7,8-dimethyl-2-oxochromen-4-yl)methyl 2-amino-4-nitrobenzoate?
The canonical SMILES for (7,8-dimethyl-2-oxochromen-4-yl)methyl 2-amino-4-nitrobenzoate is Cc1ccc2c(COC(=O)c3ccc([N+](=O)[O-])cc3N)cc(=O)oc2c1C.
What is the InChIKey of (7,8-dimethyl-2-oxochromen-4-yl)methyl 2-amino-4-nitrobenzoate?
The InChIKey is SIPUOYVWUYJIDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N2O6/c1-10-3-5-14-12(7-17(22)27-18(14)11(10)2)9-26-19(23)15-6-4-13(21(24)25)8-16(15)20/h3-8H,9,20H2,1-2H3.
What are the key properties of (7,8-dimethyl-2-oxochromen-4-yl)methyl 2-amino-4-nitrobenzoate?
(7,8-dimethyl-2-oxochromen-4-yl)methyl 2-amino-4-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 (7,8-dimethyl-2-oxochromen-4-yl)methyl 2-amino-4-nitrobenzoate is sourced from PubChem (CID 18084943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).