2-diazo-1-(3-nitrophenyl)propan-1-one

C9H7N3O3 — CID 174469217

IUPAC2-diazo-1-(3-nitrophenyl)propan-1-one
SMILESCC(=[N+]=[N-])C(=O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C9H7N3O3/c1-6(11-10)9(13)7-3-2-4-8(5-7)12(14)15/h2-5H,1H3
InChIKeyVFISRHVQFCINLJ-UHFFFAOYSA-N
MW205.17 g/mol
LogP1.47
Rot. Bonds3

About 2-diazo-1-(3-nitrophenyl)propan-1-one

2-diazo-1-(3-nitrophenyl)propan-1-one (PubChem CID 174469217) has the molecular formula C9H7N3O3 and a molecular weight of 205.17 g/mol. Its IUPAC name is 2-diazo-1-(3-nitrophenyl)propan-1-one.

Molecular Properties

Compound Name2-diazo-1-(3-nitrophenyl)propan-1-one
PubChem CID174469217
Molecular FormulaC9H7N3O3
Molecular Weight205.17 g/mol
Exact Mass205.05
IUPAC Name2-diazo-1-(3-nitrophenyl)propan-1-one
SMILESCC(=[N+]=[N-])C(=O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C9H7N3O3/c1-6(11-10)9(13)7-3-2-4-8(5-7)12(14)15/h2-5H,1H3
InChIKeyVFISRHVQFCINLJ-UHFFFAOYSA-N
XLogP1.47
TPSA96.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.17
LogP ≤ 51.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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': 'nitro_group', 'substructure': 'N/A'}

Analyze 2-diazo-1-(3-nitrophenyl)propan-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N,N-dimethyl-2-(3-nitrophenyl)-2-oxoacetamide
CID 146170231
(E)-4-hydroxy-3-(3-nitrophenyl)pent-3-en-2-one
CID 15191174
cycloheptane;1-(3-nitrophenyl)ethanone
CID 142103484
3-nitrobenzoyl iodide
CID 87511250
imino-[1-methoxy-3-(3-nitrophenyl)-1,3-dioxopropan-2-ylidene]azanium
CID 6331940
(3-nitrobenzoyl) 3-nitrobenzoate
CID 11001597
ethane;methyl 3-nitrobenzoate
CID 166455377
[6-(3-nitrobenzoyl)-2-pyridinyl]-(3-nitrophenyl)methanone
CID 86047194
prop-1-en-2-yl 3-nitrobenzoate
CID 11413099
2-(3-nitrophenyl)-1-phenylprop-2-en-1-one
CID 134965880
N,N'-bis[(Z)-1-(3-nitrophenyl)ethylideneamino]oxamide
CID 6310047
1-(3-nitrophenyl)ethanone;(E)-1-(3-nitrophenyl)ethylidenehydrazine
CID 172958037

Frequently Asked Questions

What is the IUPAC name of 2-diazo-1-(3-nitrophenyl)propan-1-one?
The IUPAC name of 2-diazo-1-(3-nitrophenyl)propan-1-one (CID 174469217) is 2-diazo-1-(3-nitrophenyl)propan-1-one.
What is the SMILES notation for 2-diazo-1-(3-nitrophenyl)propan-1-one?
The canonical SMILES for 2-diazo-1-(3-nitrophenyl)propan-1-one is CC(=[N+]=[N-])C(=O)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of 2-diazo-1-(3-nitrophenyl)propan-1-one?
The InChIKey is VFISRHVQFCINLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7N3O3/c1-6(11-10)9(13)7-3-2-4-8(5-7)12(14)15/h2-5H,1H3.
What are the key properties of 2-diazo-1-(3-nitrophenyl)propan-1-one?
2-diazo-1-(3-nitrophenyl)propan-1-one has a molecular weight of 205.17 g/mol, XLogP of 1.47, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-diazo-1-(3-nitrophenyl)propan-1-one is sourced from PubChem (CID 174469217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).