[3-(2-nitrophenyl)-2-oxopropyl]azanium

C9H11N2O3+ — CID 143919677

IUPAC[3-(2-nitrophenyl)-2-oxopropyl]azanium
SMILES[NH3+]CC(=O)Cc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C9H10N2O3/c10-6-8(12)5-7-3-1-2-4-9(7)11(13)14/h1-4H,5-6,10H2/p+1
InChIKeyFXVHIRJQONZUJR-UHFFFAOYSA-O
MW195.20 g/mol
LogP-0.05
Rot. Bonds4

About [3-(2-nitrophenyl)-2-oxopropyl]azanium

[3-(2-nitrophenyl)-2-oxopropyl]azanium (PubChem CID 143919677) has the molecular formula C9H11N2O3+ and a molecular weight of 195.20 g/mol. Its IUPAC name is [3-(2-nitrophenyl)-2-oxopropyl]azanium.

Molecular Properties

Compound Name[3-(2-nitrophenyl)-2-oxopropyl]azanium
PubChem CID143919677
Molecular FormulaC9H11N2O3+
Molecular Weight195.20 g/mol
Exact Mass195.08
IUPAC Name[3-(2-nitrophenyl)-2-oxopropyl]azanium
SMILES[NH3+]CC(=O)Cc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C9H10N2O3/c10-6-8(12)5-7-3-1-2-4-9(7)11(13)14/h1-4H,5-6,10H2/p+1
InChIKeyFXVHIRJQONZUJR-UHFFFAOYSA-O
XLogP-0.05
TPSA87.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.20
LogP ≤ 5-0.05
H-Bond Donors ≤ 51
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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Related Compounds

1-methoxy-3-(2-nitrophenyl)propan-2-one
CID 63198880
1,2-bis(2-nitrophenyl)ethanone
CID 2750227
2-(2-nitrophenyl)-1-phenylethanone
CID 2754368
2-(2-nitrophenyl)-N-oxoacetamide
CID 174738474
(2-nitrophenyl)methanol
CID 11923
fluoro 2-(2-nitrophenyl)acetate
CID 174655979
methyl 2-(2-nitrophenyl)acetate
CID 520464
1-cyclopropyl-2-(2-nitrophenyl)ethanone
CID 61055692
methanol;(2-nitrophenyl)methanol
CID 70046885
(2S)-2-azaniumyl-3-(2-nitrophenyl)propanoate
CID 6992717
(2Z)-2-hydroxyimino-3-(2-nitrophenyl)propanoic acid
CID 6400570
2-[(2-nitrophenyl)methyl]phenol
CID 22062598

Frequently Asked Questions

What is the IUPAC name of [3-(2-nitrophenyl)-2-oxopropyl]azanium?
The IUPAC name of [3-(2-nitrophenyl)-2-oxopropyl]azanium (CID 143919677) is [3-(2-nitrophenyl)-2-oxopropyl]azanium.
What is the SMILES notation for [3-(2-nitrophenyl)-2-oxopropyl]azanium?
The canonical SMILES for [3-(2-nitrophenyl)-2-oxopropyl]azanium is [NH3+]CC(=O)Cc1ccccc1[N+](=O)[O-].
What is the InChIKey of [3-(2-nitrophenyl)-2-oxopropyl]azanium?
The InChIKey is FXVHIRJQONZUJR-UHFFFAOYSA-O. The full InChI is InChI=1S/C9H10N2O3/c10-6-8(12)5-7-3-1-2-4-9(7)11(13)14/h1-4H,5-6,10H2/p+1.
What are the key properties of [3-(2-nitrophenyl)-2-oxopropyl]azanium?
[3-(2-nitrophenyl)-2-oxopropyl]azanium has a molecular weight of 195.20 g/mol, XLogP of -0.05, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2-nitrophenyl)-2-oxopropyl]azanium is sourced from PubChem (CID 143919677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).