methyl 3-acetyloxy-4-nitro-5,6,7,8-tetrahydronaphthalene-2-carboxylate

C14H15NO6 — CID 540559

IUPACmethyl 3-acetyloxy-4-nitro-5,6,7,8-tetrahydronaphthalene-2-carboxylate
SMILESCOC(=O)c1cc2c(c([N+](=O)[O-])c1OC(C)=O)CCCC2
InChIInChI=1S/C14H15NO6/c1-8(16)21-13-11(14(17)20-2)7-9-5-3-4-6-10(9)12(13)15(18)19/h7H,3-6H2,1-2H3
InChIKeyCMYBXBDPRRRISE-UHFFFAOYSA-N
MW293.28 g/mol
LogP2.19
Rot. Bonds3

About methyl 3-acetyloxy-4-nitro-5,6,7,8-tetrahydronaphthalene-2-carboxylate

methyl 3-acetyloxy-4-nitro-5,6,7,8-tetrahydronaphthalene-2-carboxylate (PubChem CID 540559) has the molecular formula C14H15NO6 and a molecular weight of 293.28 g/mol. Its IUPAC name is methyl 3-acetyloxy-4-nitro-5,6,7,8-tetrahydronaphthalene-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-acetyloxy-4-nitro-5,6,7,8-tetrahydronaphthalene-2-carboxylate
PubChem CID540559
Molecular FormulaC14H15NO6
Molecular Weight293.28 g/mol
Exact Mass293.09
IUPAC Namemethyl 3-acetyloxy-4-nitro-5,6,7,8-tetrahydronaphthalene-2-carboxylate
SMILESCOC(=O)c1cc2c(c([N+](=O)[O-])c1OC(C)=O)CCCC2
InChIInChI=1S/C14H15NO6/c1-8(16)21-13-11(14(17)20-2)7-9-5-3-4-6-10(9)12(13)15(18)19/h7H,3-6H2,1-2H3
InChIKeyCMYBXBDPRRRISE-UHFFFAOYSA-N
XLogP2.19
TPSA95.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.28
LogP ≤ 52.19
H-Bond Donors ≤ 50
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'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

methyl 3-hydroxy-4-methyl-5,6,7,8-tetrahydronaphthalene-2-carboxylate
CID 12725569
N-(6-bromo-4-nitro-2,3-dihydro-1H-inden-5-yl)acetamide
CID 146380434
methyl 2,5-diacetyloxy-3-methylbenzoate
CID 156852348
dimethyl 5-hydroxy-2-nitrobenzene-1,3-dicarboxylate
CID 23452882
methyl 3,5-dimethyl-4-nitrobenzoate
CID 22998442
methyl 7-amino-6-hydroxy-2,3-dihydro-1H-indene-5-carboxylate
CID 84674999
(10-nitroanthracen-9-yl) acetate
CID 177437243
6-methyl-5-nitro-1,2,3,4-tetrahydronaphthalene
CID 12835978
methyl 3,5-bis(hydroxymethyl)-4-nitrobenzoate
CID 165176780
3-O-ethyl 2-O-methyl 5,6,7,8-tetrahydronaphthalene-2,3-dicarboxylate
CID 10611493
methyl 1,3-dimethyl-5,6,7,8-tetrahydronaphthalene-2-carboxylate
CID 13126292
methyl 3-chloro-2-methyl-6,7,8,9-tetrahydro-5H-benzo[7]annulene-4-carboxylate
CID 171787690

Frequently Asked Questions

What is the IUPAC name of methyl 3-acetyloxy-4-nitro-5,6,7,8-tetrahydronaphthalene-2-carboxylate?
The IUPAC name of methyl 3-acetyloxy-4-nitro-5,6,7,8-tetrahydronaphthalene-2-carboxylate (CID 540559) is methyl 3-acetyloxy-4-nitro-5,6,7,8-tetrahydronaphthalene-2-carboxylate.
What is the SMILES notation for methyl 3-acetyloxy-4-nitro-5,6,7,8-tetrahydronaphthalene-2-carboxylate?
The canonical SMILES for methyl 3-acetyloxy-4-nitro-5,6,7,8-tetrahydronaphthalene-2-carboxylate is COC(=O)c1cc2c(c([N+](=O)[O-])c1OC(C)=O)CCCC2.
What is the InChIKey of methyl 3-acetyloxy-4-nitro-5,6,7,8-tetrahydronaphthalene-2-carboxylate?
The InChIKey is CMYBXBDPRRRISE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15NO6/c1-8(16)21-13-11(14(17)20-2)7-9-5-3-4-6-10(9)12(13)15(18)19/h7H,3-6H2,1-2H3.
What are the key properties of methyl 3-acetyloxy-4-nitro-5,6,7,8-tetrahydronaphthalene-2-carboxylate?
methyl 3-acetyloxy-4-nitro-5,6,7,8-tetrahydronaphthalene-2-carboxylate has a molecular weight of 293.28 g/mol, XLogP of 2.19, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-acetyloxy-4-nitro-5,6,7,8-tetrahydronaphthalene-2-carboxylate is sourced from PubChem (CID 540559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).