2-diazo-3-methyl-3H-inden-1-one

C10H8N2O — CID 575466

IUPAC2-diazo-3-methyl-3H-inden-1-one
SMILESCC1C(=[N+]=[N-])C(=O)c2ccccc21
InChIInChI=1S/C10H8N2O/c1-6-7-4-2-3-5-8(7)10(13)9(6)12-11/h2-6H,1H3
InChIKeyGVKVXKJOIDUROP-UHFFFAOYSA-N
MW172.19 g/mol
LogP1.66
Rot. Bonds

About 2-diazo-3-methyl-3H-inden-1-one

2-diazo-3-methyl-3H-inden-1-one (PubChem CID 575466) has the molecular formula C10H8N2O and a molecular weight of 172.19 g/mol. Its IUPAC name is 2-diazo-3-methyl-3H-inden-1-one.

Molecular Properties

Compound Name2-diazo-3-methyl-3H-inden-1-one
PubChem CID575466
Molecular FormulaC10H8N2O
Molecular Weight172.19 g/mol
Exact Mass172.06
IUPAC Name2-diazo-3-methyl-3H-inden-1-one
SMILESCC1C(=[N+]=[N-])C(=O)c2ccccc21
InChIInChI=1S/C10H8N2O/c1-6-7-4-2-3-5-8(7)10(13)9(6)12-11/h2-6H,1H3
InChIKeyGVKVXKJOIDUROP-UHFFFAOYSA-N
XLogP1.66
TPSA53.47 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.19
LogP ≤ 51.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-diazo-3-methyl-3H-inden-1-one?
The IUPAC name of 2-diazo-3-methyl-3H-inden-1-one (CID 575466) is 2-diazo-3-methyl-3H-inden-1-one.
What is the SMILES notation for 2-diazo-3-methyl-3H-inden-1-one?
The canonical SMILES for 2-diazo-3-methyl-3H-inden-1-one is CC1C(=[N+]=[N-])C(=O)c2ccccc21.
What is the InChIKey of 2-diazo-3-methyl-3H-inden-1-one?
The InChIKey is GVKVXKJOIDUROP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8N2O/c1-6-7-4-2-3-5-8(7)10(13)9(6)12-11/h2-6H,1H3.
What are the key properties of 2-diazo-3-methyl-3H-inden-1-one?
2-diazo-3-methyl-3H-inden-1-one has a molecular weight of 172.19 g/mol, XLogP of 1.66, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-diazo-3-methyl-3H-inden-1-one is sourced from PubChem (CID 575466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).