azulen-1-yl(nitro)methanone

C11H7NO3 — CID 177307251

IUPACazulen-1-yl(nitro)methanone
SMILESO=C(c1ccc2cccccc1-2)[N+](=O)[O-]
InChIInChI=1S/C11H7NO3/c13-11(12(14)15)10-7-6-8-4-2-1-3-5-9(8)10/h1-7H
InChIKeyNGUNFDAQUUNVNZ-UHFFFAOYSA-N
MW201.18 g/mol
LogP2.21
Rot. Bonds1

About azulen-1-yl(nitro)methanone

azulen-1-yl(nitro)methanone (PubChem CID 177307251) has the molecular formula C11H7NO3 and a molecular weight of 201.18 g/mol. Its IUPAC name is azulen-1-yl(nitro)methanone.

Molecular Properties

Compound Nameazulen-1-yl(nitro)methanone
PubChem CID177307251
Molecular FormulaC11H7NO3
Molecular Weight201.18 g/mol
Exact Mass201.04
IUPAC Nameazulen-1-yl(nitro)methanone
SMILESO=C(c1ccc2cccccc1-2)[N+](=O)[O-]
InChIInChI=1S/C11H7NO3/c13-11(12(14)15)10-7-6-8-4-2-1-3-5-9(8)10/h1-7H
InChIKeyNGUNFDAQUUNVNZ-UHFFFAOYSA-N
XLogP2.21
TPSA60.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.18
LogP ≤ 52.21
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 azulen-1-yl(nitro)methanone?
The IUPAC name of azulen-1-yl(nitro)methanone (CID 177307251) is azulen-1-yl(nitro)methanone.
What is the SMILES notation for azulen-1-yl(nitro)methanone?
The canonical SMILES for azulen-1-yl(nitro)methanone is O=C(c1ccc2cccccc1-2)[N+](=O)[O-].
What is the InChIKey of azulen-1-yl(nitro)methanone?
The InChIKey is NGUNFDAQUUNVNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7NO3/c13-11(12(14)15)10-7-6-8-4-2-1-3-5-9(8)10/h1-7H.
What are the key properties of azulen-1-yl(nitro)methanone?
azulen-1-yl(nitro)methanone has a molecular weight of 201.18 g/mol, XLogP of 2.21, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for azulen-1-yl(nitro)methanone is sourced from PubChem (CID 177307251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).