methyl 6-hydroxy-5-nitronaphthalene-2-carboxylate;methyl 7-hydroxy-8-nitronaphthalene-2-carboxylate

C24H18N2O10 — CID 87753572

IUPACmethyl 6-hydroxy-5-nitronaphthalene-2-carboxylate;methyl 7-hydroxy-8-nitronaphthalene-2-carboxylate
SMILESCOC(=O)c1ccc2c([N+](=O)[O-])c(O)ccc2c1.COC(=O)c1ccc2ccc(O)c([N+](=O)[O-])c2c1
InChIInChI=1S/2C12H9NO5/c1-18-12(15)8-2-4-9-7(6-8)3-5-10(14)11(9)13(16)17;1-18-12(15)8-3-2-7-4-5-10(14)11(13(16)17)9(7)6-8/h2*2-6,14H,1H3
InChIKeyZTLBZLQEGSPTRY-UHFFFAOYSA-N
MW494.41 g/mol
LogP4.48
Rot. Bonds4

About methyl 6-hydroxy-5-nitronaphthalene-2-carboxylate;methyl 7-hydroxy-8-nitronaphthalene-2-carboxylate

methyl 6-hydroxy-5-nitronaphthalene-2-carboxylate;methyl 7-hydroxy-8-nitronaphthalene-2-carboxylate (PubChem CID 87753572) has the molecular formula C24H18N2O10 and a molecular weight of 494.41 g/mol. Its IUPAC name is methyl 6-hydroxy-5-nitronaphthalene-2-carboxylate;methyl 7-hydroxy-8-nitronaphthalene-2-carboxylate.

Molecular Properties

Compound Namemethyl 6-hydroxy-5-nitronaphthalene-2-carboxylate;methyl 7-hydroxy-8-nitronaphthalene-2-carboxylate
PubChem CID87753572
Molecular FormulaC24H18N2O10
Molecular Weight494.41 g/mol
Exact Mass494.10
IUPAC Namemethyl 6-hydroxy-5-nitronaphthalene-2-carboxylate;methyl 7-hydroxy-8-nitronaphthalene-2-carboxylate
SMILESCOC(=O)c1ccc2c([N+](=O)[O-])c(O)ccc2c1.COC(=O)c1ccc2ccc(O)c([N+](=O)[O-])c2c1
InChIInChI=1S/2C12H9NO5/c1-18-12(15)8-2-4-9-7(6-8)3-5-10(14)11(9)13(16)17;1-18-12(15)8-3-2-7-4-5-10(14)11(13(16)17)9(7)6-8/h2*2-6,14H,1H3
InChIKeyZTLBZLQEGSPTRY-UHFFFAOYSA-N
XLogP4.48
TPSA179.34 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.41
LogP ≤ 54.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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

methyl 5-nitro-6-piperidin-1-ylnaphthalene-2-carboxylate
CID 67360456
ethane;ethene;methyl 5-ethyl-6-hydroxynaphthalene-2-carboxylate
CID 144537002
7-methyl-1-nitronaphthalen-2-ol
CID 170439338
methyl 3,5-bis(hydroxymethyl)-4-nitrobenzoate
CID 165176780
methyl 8-hydroxy-5-methylnaphthalene-2-carboxylate
CID 177113788
methyl 6-(3,4-dihydroxyphenyl)naphthalene-2-carboxylate
CID 122191871
methyl 4-hydroxy-2-methyl-3-nitrobenzoate
CID 141461433
6-methoxycarbonylnaphthalene-2-carboxylate
CID 3934911
methyl 2-bromo-4-hydroxy-3-nitrobenzoate
CID 169449296
potassium 6-methoxycarbonylnaphthalene-2-carboxylate
CID 146050692
methyl 3,5-dimethyl-4-nitrobenzoate
CID 22998442
dimethyl naphthalene-1,6-dicarboxylate
CID 11459190

Frequently Asked Questions

What is the IUPAC name of methyl 6-hydroxy-5-nitronaphthalene-2-carboxylate;methyl 7-hydroxy-8-nitronaphthalene-2-carboxylate?
The IUPAC name of methyl 6-hydroxy-5-nitronaphthalene-2-carboxylate;methyl 7-hydroxy-8-nitronaphthalene-2-carboxylate (CID 87753572) is methyl 6-hydroxy-5-nitronaphthalene-2-carboxylate;methyl 7-hydroxy-8-nitronaphthalene-2-carboxylate.
What is the SMILES notation for methyl 6-hydroxy-5-nitronaphthalene-2-carboxylate;methyl 7-hydroxy-8-nitronaphthalene-2-carboxylate?
The canonical SMILES for methyl 6-hydroxy-5-nitronaphthalene-2-carboxylate;methyl 7-hydroxy-8-nitronaphthalene-2-carboxylate is COC(=O)c1ccc2c([N+](=O)[O-])c(O)ccc2c1.COC(=O)c1ccc2ccc(O)c([N+](=O)[O-])c2c1.
What is the InChIKey of methyl 6-hydroxy-5-nitronaphthalene-2-carboxylate;methyl 7-hydroxy-8-nitronaphthalene-2-carboxylate?
The InChIKey is ZTLBZLQEGSPTRY-UHFFFAOYSA-N. The full InChI is InChI=1S/2C12H9NO5/c1-18-12(15)8-2-4-9-7(6-8)3-5-10(14)11(9)13(16)17;1-18-12(15)8-3-2-7-4-5-10(14)11(13(16)17)9(7)6-8/h2*2-6,14H,1H3.
What are the key properties of methyl 6-hydroxy-5-nitronaphthalene-2-carboxylate;methyl 7-hydroxy-8-nitronaphthalene-2-carboxylate?
methyl 6-hydroxy-5-nitronaphthalene-2-carboxylate;methyl 7-hydroxy-8-nitronaphthalene-2-carboxylate has a molecular weight of 494.41 g/mol, XLogP of 4.48, 4 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-hydroxy-5-nitronaphthalene-2-carboxylate;methyl 7-hydroxy-8-nitronaphthalene-2-carboxylate is sourced from PubChem (CID 87753572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).