3-methyl-5-nitro-3,4-dihydro-2H-naphthalen-1-one

C11H11NO3 — CID 22719036

IUPAC3-methyl-5-nitro-3,4-dihydro-2H-naphthalen-1-one
SMILESCC1CC(=O)c2cccc([N+](=O)[O-])c2C1
InChIInChI=1S/C11H11NO3/c1-7-5-9-8(11(13)6-7)3-2-4-10(9)12(14)15/h2-4,7H,5-6H2,1H3
InChIKeySEATUOABEKUPQP-UHFFFAOYSA-N
MW205.21 g/mol
LogP2.36
Rot. Bonds1

About 3-methyl-5-nitro-3,4-dihydro-2H-naphthalen-1-one

3-methyl-5-nitro-3,4-dihydro-2H-naphthalen-1-one (PubChem CID 22719036) has the molecular formula C11H11NO3 and a molecular weight of 205.21 g/mol. Its IUPAC name is 3-methyl-5-nitro-3,4-dihydro-2H-naphthalen-1-one.

Molecular Properties

Compound Name3-methyl-5-nitro-3,4-dihydro-2H-naphthalen-1-one
PubChem CID22719036
Molecular FormulaC11H11NO3
Molecular Weight205.21 g/mol
Exact Mass205.07
IUPAC Name3-methyl-5-nitro-3,4-dihydro-2H-naphthalen-1-one
SMILESCC1CC(=O)c2cccc([N+](=O)[O-])c2C1
InChIInChI=1S/C11H11NO3/c1-7-5-9-8(11(13)6-7)3-2-4-10(9)12(14)15/h2-4,7H,5-6H2,1H3
InChIKeySEATUOABEKUPQP-UHFFFAOYSA-N
XLogP2.36
TPSA60.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.21
LogP ≤ 52.36
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 3-methyl-5-nitro-3,4-dihydro-2H-naphthalen-1-one?
The IUPAC name of 3-methyl-5-nitro-3,4-dihydro-2H-naphthalen-1-one (CID 22719036) is 3-methyl-5-nitro-3,4-dihydro-2H-naphthalen-1-one.
What is the SMILES notation for 3-methyl-5-nitro-3,4-dihydro-2H-naphthalen-1-one?
The canonical SMILES for 3-methyl-5-nitro-3,4-dihydro-2H-naphthalen-1-one is CC1CC(=O)c2cccc([N+](=O)[O-])c2C1.
What is the InChIKey of 3-methyl-5-nitro-3,4-dihydro-2H-naphthalen-1-one?
The InChIKey is SEATUOABEKUPQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11NO3/c1-7-5-9-8(11(13)6-7)3-2-4-10(9)12(14)15/h2-4,7H,5-6H2,1H3.
What are the key properties of 3-methyl-5-nitro-3,4-dihydro-2H-naphthalen-1-one?
3-methyl-5-nitro-3,4-dihydro-2H-naphthalen-1-one has a molecular weight of 205.21 g/mol, XLogP of 2.36, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-5-nitro-3,4-dihydro-2H-naphthalen-1-one is sourced from PubChem (CID 22719036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).