methyl 4-amino-2,2-dimethyl-6-nitro-3H-chromene-4-carboxylate

C13H16N2O5 — CID 82046219

IUPACmethyl 4-amino-2,2-dimethyl-6-nitro-3H-chromene-4-carboxylate
SMILESCOC(=O)C1(N)CC(C)(C)Oc2ccc([N+](=O)[O-])cc21
InChIInChI=1S/C13H16N2O5/c1-12(2)7-13(14,11(16)19-3)9-6-8(15(17)18)4-5-10(9)20-12/h4-6H,7,14H2,1-3H3
InChIKeyIIWFSVJYYDTBMU-UHFFFAOYSA-N
MW280.28 g/mol
LogP1.48
Rot. Bonds2

About methyl 4-amino-2,2-dimethyl-6-nitro-3H-chromene-4-carboxylate

methyl 4-amino-2,2-dimethyl-6-nitro-3H-chromene-4-carboxylate (PubChem CID 82046219) has the molecular formula C13H16N2O5 and a molecular weight of 280.28 g/mol. Its IUPAC name is methyl 4-amino-2,2-dimethyl-6-nitro-3H-chromene-4-carboxylate.

Molecular Properties

Compound Namemethyl 4-amino-2,2-dimethyl-6-nitro-3H-chromene-4-carboxylate
PubChem CID82046219
Molecular FormulaC13H16N2O5
Molecular Weight280.28 g/mol
Exact Mass280.11
IUPAC Namemethyl 4-amino-2,2-dimethyl-6-nitro-3H-chromene-4-carboxylate
SMILESCOC(=O)C1(N)CC(C)(C)Oc2ccc([N+](=O)[O-])cc21
InChIInChI=1S/C13H16N2O5/c1-12(2)7-13(14,11(16)19-3)9-6-8(15(17)18)4-5-10(9)20-12/h4-6H,7,14H2,1-3H3
InChIKeyIIWFSVJYYDTBMU-UHFFFAOYSA-N
XLogP1.48
TPSA104.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.28
LogP ≤ 51.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2,2,4,4-tetramethyl-6-nitro-3H-chromene
CID 71376201
ethyl 2-[(4R)-4-amino-2,2-dimethyl-6-nitro-3H-chromen-4-yl]-2,2-difluoroacetate
CID 71743032
4-amino-6-nitro-2,3-dihydrochromene-4-carboxylic acid
CID 82046102
4-amino-2,2-dimethyl-6-propan-2-yl-3H-chromene-4-carboxylic acid
CID 82046108
methyl 4,12-dinitrotetracyclo[6.6.2.02,7.09,14]hexadeca-2(7),3,5,9(14),10,12-hexaene-1-carboxylate
CID 15206076
2-ethoxycarbonyl-5-nitro-1,3-benzodioxole-2-carboxylic acid
CID 66929592
methyl (5S)-3-hydroxy-5-(4-nitrophenyl)dioxolane-3-carboxylate
CID 135000813
methyl 5-nitro-2,3-dihydro-1-benzofuran-2-carboxylate
CID 14468425
dimethyl (3aR)-4,4-dimethyl-6-nitro-3,3a-dihydro-1H-cyclopenta[b]naphthalene-2,2-dicarboxylate
CID 139114132
2,2-bis(methoxymethyl)-6-nitrochromen-3-ol
CID 142629975
bis[2-(1-methylcyclopropyl)-4-nitrophenyl] carbonate
CID 141323190
(2,2-dimethyl-6-nitro-3,4-dihydrochromen-4-yl) 3-(3,5-dinitrobenzoyl)sulfanyl-2-methylpropanoate
CID 19987797

Frequently Asked Questions

What is the IUPAC name of methyl 4-amino-2,2-dimethyl-6-nitro-3H-chromene-4-carboxylate?
The IUPAC name of methyl 4-amino-2,2-dimethyl-6-nitro-3H-chromene-4-carboxylate (CID 82046219) is methyl 4-amino-2,2-dimethyl-6-nitro-3H-chromene-4-carboxylate.
What is the SMILES notation for methyl 4-amino-2,2-dimethyl-6-nitro-3H-chromene-4-carboxylate?
The canonical SMILES for methyl 4-amino-2,2-dimethyl-6-nitro-3H-chromene-4-carboxylate is COC(=O)C1(N)CC(C)(C)Oc2ccc([N+](=O)[O-])cc21.
What is the InChIKey of methyl 4-amino-2,2-dimethyl-6-nitro-3H-chromene-4-carboxylate?
The InChIKey is IIWFSVJYYDTBMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O5/c1-12(2)7-13(14,11(16)19-3)9-6-8(15(17)18)4-5-10(9)20-12/h4-6H,7,14H2,1-3H3.
What are the key properties of methyl 4-amino-2,2-dimethyl-6-nitro-3H-chromene-4-carboxylate?
methyl 4-amino-2,2-dimethyl-6-nitro-3H-chromene-4-carboxylate has a molecular weight of 280.28 g/mol, XLogP of 1.48, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-amino-2,2-dimethyl-6-nitro-3H-chromene-4-carboxylate is sourced from PubChem (CID 82046219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).