(6,7-dimethyl-2-oxochromen-4-yl)methyl 2-(dimethylamino)-5-nitrobenzoate

C21H20N2O6 — CID 7684739

IUPAC(6,7-dimethyl-2-oxochromen-4-yl)methyl 2-(dimethylamino)-5-nitrobenzoate
SMILESCc1cc2oc(=O)cc(COC(=O)c3cc([N+](=O)[O-])ccc3N(C)C)c2cc1C
InChIInChI=1S/C21H20N2O6/c1-12-7-16-14(9-20(24)29-19(16)8-13(12)2)11-28-21(25)17-10-15(23(26)27)5-6-18(17)22(3)4/h5-10H,11H2,1-4H3
InChIKeyRNGNTALNLXGIBU-UHFFFAOYSA-N
MW396.40 g/mol
LogP3.74
Rot. Bonds5

About (6,7-dimethyl-2-oxochromen-4-yl)methyl 2-(dimethylamino)-5-nitrobenzoate

(6,7-dimethyl-2-oxochromen-4-yl)methyl 2-(dimethylamino)-5-nitrobenzoate (PubChem CID 7684739) has the molecular formula C21H20N2O6 and a molecular weight of 396.40 g/mol. Its IUPAC name is (6,7-dimethyl-2-oxochromen-4-yl)methyl 2-(dimethylamino)-5-nitrobenzoate.

Molecular Properties

Compound Name(6,7-dimethyl-2-oxochromen-4-yl)methyl 2-(dimethylamino)-5-nitrobenzoate
PubChem CID7684739
Molecular FormulaC21H20N2O6
Molecular Weight396.40 g/mol
Exact Mass396.13
IUPAC Name(6,7-dimethyl-2-oxochromen-4-yl)methyl 2-(dimethylamino)-5-nitrobenzoate
SMILESCc1cc2oc(=O)cc(COC(=O)c3cc([N+](=O)[O-])ccc3N(C)C)c2cc1C
InChIInChI=1S/C21H20N2O6/c1-12-7-16-14(9-20(24)29-19(16)8-13(12)2)11-28-21(25)17-10-15(23(26)27)5-6-18(17)22(3)4/h5-10H,11H2,1-4H3
InChIKeyRNGNTALNLXGIBU-UHFFFAOYSA-N
XLogP3.74
TPSA102.89 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.40
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', '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-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl 2-chloro-4-nitrobenzoate
CID 4680999
(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 4,5-dimethoxy-2-nitrobenzoate
CID 7235720
(6,7-dimethyl-2-oxochromen-4-yl)methyl 4-amino-3-nitrobenzoate
CID 7891148
(6-chloro-7-methyl-2-oxochromen-4-yl)methyl 4-nitrobenzoate
CID 7834811
(6,7-dimethyl-2-oxochromen-4-yl)methyl 2-chlorobenzoate
CID 7477032
(6,7-dimethyl-2-oxochromen-4-yl)methyl (E)-3-(3-nitrophenyl)prop-2-enoate
CID 7812129
(6,7-dimethyl-2-oxochromen-4-yl)methyl 2-fluorobenzoate
CID 7864171
(7,8-dimethyl-2-oxochromen-4-yl)methyl 2-amino-4-nitrobenzoate
CID 18084943
(6,7-dimethyl-2-oxochromen-4-yl)methyl 2-oxo-1H-pyridine-3-carboxylate
CID 8786245
(6,7-dimethyl-2-oxochromen-4-yl)methyl 2,4-difluorobenzoate
CID 7764002
(7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl 3-methyl-2-nitrobenzoate
CID 4647047

Frequently Asked Questions

What is the IUPAC name of (6,7-dimethyl-2-oxochromen-4-yl)methyl 2-(dimethylamino)-5-nitrobenzoate?
The IUPAC name of (6,7-dimethyl-2-oxochromen-4-yl)methyl 2-(dimethylamino)-5-nitrobenzoate (CID 7684739) is (6,7-dimethyl-2-oxochromen-4-yl)methyl 2-(dimethylamino)-5-nitrobenzoate.
What is the SMILES notation for (6,7-dimethyl-2-oxochromen-4-yl)methyl 2-(dimethylamino)-5-nitrobenzoate?
The canonical SMILES for (6,7-dimethyl-2-oxochromen-4-yl)methyl 2-(dimethylamino)-5-nitrobenzoate is Cc1cc2oc(=O)cc(COC(=O)c3cc([N+](=O)[O-])ccc3N(C)C)c2cc1C.
What is the InChIKey of (6,7-dimethyl-2-oxochromen-4-yl)methyl 2-(dimethylamino)-5-nitrobenzoate?
The InChIKey is RNGNTALNLXGIBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N2O6/c1-12-7-16-14(9-20(24)29-19(16)8-13(12)2)11-28-21(25)17-10-15(23(26)27)5-6-18(17)22(3)4/h5-10H,11H2,1-4H3.
What are the key properties of (6,7-dimethyl-2-oxochromen-4-yl)methyl 2-(dimethylamino)-5-nitrobenzoate?
(6,7-dimethyl-2-oxochromen-4-yl)methyl 2-(dimethylamino)-5-nitrobenzoate has a molecular weight of 396.40 g/mol, XLogP of 3.74, 5 rotatable bonds, 0 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 2-(dimethylamino)-5-nitrobenzoate is sourced from PubChem (CID 7684739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).