methyl 5-nitro-6-piperidin-1-ylnaphthalene-2-carboxylate

C17H18N2O4 — CID 67360456

IUPACmethyl 5-nitro-6-piperidin-1-ylnaphthalene-2-carboxylate
SMILESCOC(=O)c1ccc2c([N+](=O)[O-])c(N3CCCCC3)ccc2c1
InChIInChI=1S/C17H18N2O4/c1-23-17(20)13-5-7-14-12(11-13)6-8-15(16(14)19(21)22)18-9-3-2-4-10-18/h5-8,11H,2-4,9-10H2,1H3
InChIKeyYQYPOCHMRJGSOS-UHFFFAOYSA-N
MW314.34 g/mol
LogP3.52
Rot. Bonds3

About methyl 5-nitro-6-piperidin-1-ylnaphthalene-2-carboxylate

methyl 5-nitro-6-piperidin-1-ylnaphthalene-2-carboxylate (PubChem CID 67360456) has the molecular formula C17H18N2O4 and a molecular weight of 314.34 g/mol. Its IUPAC name is methyl 5-nitro-6-piperidin-1-ylnaphthalene-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-nitro-6-piperidin-1-ylnaphthalene-2-carboxylate
PubChem CID67360456
Molecular FormulaC17H18N2O4
Molecular Weight314.34 g/mol
Exact Mass314.13
IUPAC Namemethyl 5-nitro-6-piperidin-1-ylnaphthalene-2-carboxylate
SMILESCOC(=O)c1ccc2c([N+](=O)[O-])c(N3CCCCC3)ccc2c1
InChIInChI=1S/C17H18N2O4/c1-23-17(20)13-5-7-14-12(11-13)6-8-15(16(14)19(21)22)18-9-3-2-4-10-18/h5-8,11H,2-4,9-10H2,1H3
InChIKeyYQYPOCHMRJGSOS-UHFFFAOYSA-N
XLogP3.52
TPSA72.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.34
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 6-hydroxy-5-nitronaphthalene-2-carboxylate;methyl 7-hydroxy-8-nitronaphthalene-2-carboxylate
CID 87753572
(4-methoxycarbonylphenyl) 3-nitro-4-pyrrolidin-1-ylbenzoate
CID 3874786
5-methoxycarbonyl-2-pyrrolidin-1-ylbenzoic acid
CID 168515414
methyl 3-nitro-4-piperazin-4-ium-1-ylbenzoate
CID 7062366
methyl 3-[(3-nitrobenzoyl)amino]-4-pyrrolidin-1-ylbenzoate
CID 55516795
dimethyl 5-[(3-nitro-4-pyrrolidin-1-ylbenzoyl)amino]benzene-1,3-dicarboxylate
CID 2946986
(2,6-dimethoxyphenyl) 3-nitro-4-piperidin-1-ylbenzoate
CID 4812826
ethyl 5-bromo-6-piperidin-1-ylnaphthalene-2-carboxylate
CID 90128434
methyl 4-morpholin-4-yl-3-[(3-nitro-4-pyrrolidin-1-ylbenzoyl)amino]benzoate
CID 17336608
(2-chloro-5-methylphenyl) 4-(azepan-1-yl)-3-nitrobenzoate
CID 7921053
(4-methoxycarbonylphenyl)methyl 5-nitro-2-pyrrolidin-1-ylbenzoate
CID 7837320
3-nitro-4-piperidin-1-yl-N-propan-2-ylbenzamide
CID 4806694

Frequently Asked Questions

What is the IUPAC name of methyl 5-nitro-6-piperidin-1-ylnaphthalene-2-carboxylate?
The IUPAC name of methyl 5-nitro-6-piperidin-1-ylnaphthalene-2-carboxylate (CID 67360456) is methyl 5-nitro-6-piperidin-1-ylnaphthalene-2-carboxylate.
What is the SMILES notation for methyl 5-nitro-6-piperidin-1-ylnaphthalene-2-carboxylate?
The canonical SMILES for methyl 5-nitro-6-piperidin-1-ylnaphthalene-2-carboxylate is COC(=O)c1ccc2c([N+](=O)[O-])c(N3CCCCC3)ccc2c1.
What is the InChIKey of methyl 5-nitro-6-piperidin-1-ylnaphthalene-2-carboxylate?
The InChIKey is YQYPOCHMRJGSOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O4/c1-23-17(20)13-5-7-14-12(11-13)6-8-15(16(14)19(21)22)18-9-3-2-4-10-18/h5-8,11H,2-4,9-10H2,1H3.
What are the key properties of methyl 5-nitro-6-piperidin-1-ylnaphthalene-2-carboxylate?
methyl 5-nitro-6-piperidin-1-ylnaphthalene-2-carboxylate has a molecular weight of 314.34 g/mol, XLogP of 3.52, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-nitro-6-piperidin-1-ylnaphthalene-2-carboxylate is sourced from PubChem (CID 67360456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).