dimethyl 4,5-dinitronaphthalene-1,8-dicarboxylate

C14H10N2O8 — CID 15893383

IUPACdimethyl 4,5-dinitronaphthalene-1,8-dicarboxylate
SMILESCOC(=O)c1ccc([N+](=O)[O-])c2c([N+](=O)[O-])ccc(C(=O)OC)c12
InChIInChI=1S/C14H10N2O8/c1-23-13(17)7-3-5-9(15(19)20)12-10(16(21)22)6-4-8(11(7)12)14(18)24-2/h3-6H,1-2H3
InChIKeyRJYJKNLEHZHEES-UHFFFAOYSA-N
MW334.24 g/mol
LogP2.23
Rot. Bonds4

About dimethyl 4,5-dinitronaphthalene-1,8-dicarboxylate

dimethyl 4,5-dinitronaphthalene-1,8-dicarboxylate (PubChem CID 15893383) has the molecular formula C14H10N2O8 and a molecular weight of 334.24 g/mol. Its IUPAC name is dimethyl 4,5-dinitronaphthalene-1,8-dicarboxylate.

Molecular Properties

Compound Namedimethyl 4,5-dinitronaphthalene-1,8-dicarboxylate
PubChem CID15893383
Molecular FormulaC14H10N2O8
Molecular Weight334.24 g/mol
Exact Mass334.04
IUPAC Namedimethyl 4,5-dinitronaphthalene-1,8-dicarboxylate
SMILESCOC(=O)c1ccc([N+](=O)[O-])c2c([N+](=O)[O-])ccc(C(=O)OC)c12
InChIInChI=1S/C14H10N2O8/c1-23-13(17)7-3-5-9(15(19)20)12-10(16(21)22)6-4-8(11(7)12)14(18)24-2/h3-6H,1-2H3
InChIKeyRJYJKNLEHZHEES-UHFFFAOYSA-N
XLogP2.23
TPSA138.88 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.24
LogP ≤ 52.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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

tetramethyl naphthalene-1,4,5,8-tetracarboxylate
CID 520552
methyl 2-amino-3-methyl-4-nitrobenzoate
CID 131397015
methyl 2-fluoro-3-methyl-4-nitrobenzoate
CID 90442178
methyl 5-hydroxy-2-nitrobenzoate
CID 12922678
methyl 2-(bromomethyl)-3-methoxy-4-nitrobenzoate
CID 86687927
methyl 2-formyl-3-methyl-4-nitrobenzoate
CID 156780606
methyl 5-[(3-methoxycarbonyl-4-nitrophenyl)disulfanyl]-2-nitrobenzoate
CID 15006931
methyl 2,3-dimethyl-6-nitrobenzoate
CID 134648368
methyl 5-methylsulfonyl-2-nitrobenzoate
CID 58967438
methyl 4-(aminomethyl)-2-nitrobenzoate
CID 22494952
methyl 4-(1-hydroxyethyl)-2-nitrobenzoate
CID 59164419
methyl 2-(2-nitrobenzoyl)benzoate
CID 174908464

Frequently Asked Questions

What is the IUPAC name of dimethyl 4,5-dinitronaphthalene-1,8-dicarboxylate?
The IUPAC name of dimethyl 4,5-dinitronaphthalene-1,8-dicarboxylate (CID 15893383) is dimethyl 4,5-dinitronaphthalene-1,8-dicarboxylate.
What is the SMILES notation for dimethyl 4,5-dinitronaphthalene-1,8-dicarboxylate?
The canonical SMILES for dimethyl 4,5-dinitronaphthalene-1,8-dicarboxylate is COC(=O)c1ccc([N+](=O)[O-])c2c([N+](=O)[O-])ccc(C(=O)OC)c12.
What is the InChIKey of dimethyl 4,5-dinitronaphthalene-1,8-dicarboxylate?
The InChIKey is RJYJKNLEHZHEES-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10N2O8/c1-23-13(17)7-3-5-9(15(19)20)12-10(16(21)22)6-4-8(11(7)12)14(18)24-2/h3-6H,1-2H3.
What are the key properties of dimethyl 4,5-dinitronaphthalene-1,8-dicarboxylate?
dimethyl 4,5-dinitronaphthalene-1,8-dicarboxylate has a molecular weight of 334.24 g/mol, XLogP of 2.23, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 4,5-dinitronaphthalene-1,8-dicarboxylate is sourced from PubChem (CID 15893383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).