6-methoxy-7-nitro-1,2,3,4-tetrahydronaphthalene

C11H13NO3 — CID 4996942

IUPAC6-methoxy-7-nitro-1,2,3,4-tetrahydronaphthalene
SMILESCOc1cc2c(cc1[N+](=O)[O-])CCCC2
InChIInChI=1S/C11H13NO3/c1-15-11-7-9-5-3-2-4-8(9)6-10(11)12(13)14/h6-7H,2-5H2,1H3
InChIKeyLRDDQDMKDSLXCZ-UHFFFAOYSA-N
MW207.23 g/mol
LogP2.48
Rot. Bonds2

About 6-methoxy-7-nitro-1,2,3,4-tetrahydronaphthalene

6-methoxy-7-nitro-1,2,3,4-tetrahydronaphthalene (PubChem CID 4996942) has the molecular formula C11H13NO3 and a molecular weight of 207.23 g/mol. Its IUPAC name is 6-methoxy-7-nitro-1,2,3,4-tetrahydronaphthalene.

Molecular Properties

Compound Name6-methoxy-7-nitro-1,2,3,4-tetrahydronaphthalene
PubChem CID4996942
Molecular FormulaC11H13NO3
Molecular Weight207.23 g/mol
Exact Mass207.09
IUPAC Name6-methoxy-7-nitro-1,2,3,4-tetrahydronaphthalene
SMILESCOc1cc2c(cc1[N+](=O)[O-])CCCC2
InChIInChI=1S/C11H13NO3/c1-15-11-7-9-5-3-2-4-8(9)6-10(11)12(13)14/h6-7H,2-5H2,1H3
InChIKeyLRDDQDMKDSLXCZ-UHFFFAOYSA-N
XLogP2.48
TPSA52.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.23
LogP ≤ 52.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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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Frequently Asked Questions

What is the IUPAC name of 6-methoxy-7-nitro-1,2,3,4-tetrahydronaphthalene?
The IUPAC name of 6-methoxy-7-nitro-1,2,3,4-tetrahydronaphthalene (CID 4996942) is 6-methoxy-7-nitro-1,2,3,4-tetrahydronaphthalene.
What is the SMILES notation for 6-methoxy-7-nitro-1,2,3,4-tetrahydronaphthalene?
The canonical SMILES for 6-methoxy-7-nitro-1,2,3,4-tetrahydronaphthalene is COc1cc2c(cc1[N+](=O)[O-])CCCC2.
What is the InChIKey of 6-methoxy-7-nitro-1,2,3,4-tetrahydronaphthalene?
The InChIKey is LRDDQDMKDSLXCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO3/c1-15-11-7-9-5-3-2-4-8(9)6-10(11)12(13)14/h6-7H,2-5H2,1H3.
What are the key properties of 6-methoxy-7-nitro-1,2,3,4-tetrahydronaphthalene?
6-methoxy-7-nitro-1,2,3,4-tetrahydronaphthalene has a molecular weight of 207.23 g/mol, XLogP of 2.48, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methoxy-7-nitro-1,2,3,4-tetrahydronaphthalene is sourced from PubChem (CID 4996942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).