1-diazo-3-(1H-inden-1-yl)propan-2-one

C12H10N2O — CID 54115013

IUPAC1-diazo-3-(1H-inden-1-yl)propan-2-one
SMILES[N-]=[N+]=CC(=O)CC1C=Cc2ccccc21
InChIInChI=1S/C12H10N2O/c13-14-8-11(15)7-10-6-5-9-3-1-2-4-12(9)10/h1-6,8,10H,7H2
InChIKeyNJSZWEWUIDJEOG-UHFFFAOYSA-N
MW198.23 g/mol
LogP2.06
Rot. Bonds3

About 1-diazo-3-(1H-inden-1-yl)propan-2-one

1-diazo-3-(1H-inden-1-yl)propan-2-one (PubChem CID 54115013) has the molecular formula C12H10N2O and a molecular weight of 198.23 g/mol. Its IUPAC name is 1-diazo-3-(1H-inden-1-yl)propan-2-one.

Molecular Properties

Compound Name1-diazo-3-(1H-inden-1-yl)propan-2-one
PubChem CID54115013
Molecular FormulaC12H10N2O
Molecular Weight198.23 g/mol
Exact Mass198.08
IUPAC Name1-diazo-3-(1H-inden-1-yl)propan-2-one
SMILES[N-]=[N+]=CC(=O)CC1C=Cc2ccccc21
InChIInChI=1S/C12H10N2O/c13-14-8-11(15)7-10-6-5-9-3-1-2-4-12(9)10/h1-6,8,10H,7H2
InChIKeyNJSZWEWUIDJEOG-UHFFFAOYSA-N
XLogP2.06
TPSA53.47 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.23
LogP ≤ 52.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', '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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Related Compounds

1H-inden-1-ylmethanol;zirconium(3+);trichloride
CID 160514692
2-(1H-inden-1-yl)ethanol
CID 23288751
1H-inden-1-ylmethanamine;hydrochloride
CID 67915005
(2S)-1-[2-(1H-inden-1-yl)acetyl]pyrrolidine-2-carboxylic acid
CID 57205624
1H-inden-1-ylmethanesulfinate
CID 68565996
3-(1H-inden-1-yl)propan-1-amine;hydrochloride
CID 141205215
1H-inden-1-ylmethoxysilane
CID 137328287
1-[2-(1H-inden-1-yl)ethyl]-1H-indene;propane;zirconium
CID 162275229
2-[[(1R)-1H-inden-1-yl]amino]acetic acid
CID 40800894
methyl (2S)-1-[2-(1H-inden-1-yl)acetyl]pyrrolidine-2-carboxylate
CID 57184881
dichloro-[2-(1H-inden-1-yl)ethyl]silane
CID 137328288
1-[(4-ethenylphenyl)methyl]-1H-indene
CID 170649356

Frequently Asked Questions

What is the IUPAC name of 1-diazo-3-(1H-inden-1-yl)propan-2-one?
The IUPAC name of 1-diazo-3-(1H-inden-1-yl)propan-2-one (CID 54115013) is 1-diazo-3-(1H-inden-1-yl)propan-2-one.
What is the SMILES notation for 1-diazo-3-(1H-inden-1-yl)propan-2-one?
The canonical SMILES for 1-diazo-3-(1H-inden-1-yl)propan-2-one is [N-]=[N+]=CC(=O)CC1C=Cc2ccccc21.
What is the InChIKey of 1-diazo-3-(1H-inden-1-yl)propan-2-one?
The InChIKey is NJSZWEWUIDJEOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10N2O/c13-14-8-11(15)7-10-6-5-9-3-1-2-4-12(9)10/h1-6,8,10H,7H2.
What are the key properties of 1-diazo-3-(1H-inden-1-yl)propan-2-one?
1-diazo-3-(1H-inden-1-yl)propan-2-one has a molecular weight of 198.23 g/mol, XLogP of 2.06, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-diazo-3-(1H-inden-1-yl)propan-2-one is sourced from PubChem (CID 54115013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).