N-methyl-5-(3-nitropropyl)-4,5-dihydro-1,2-oxazole-3-carboxamide

C8H13N3O4 — CID 23643402

IUPACN-methyl-5-(3-nitropropyl)-4,5-dihydro-1,2-oxazole-3-carboxamide
SMILESCNC(=O)C1=NOC(CCC[N+](=O)[O-])C1
InChIInChI=1S/C8H13N3O4/c1-9-8(12)7-5-6(15-10-7)3-2-4-11(13)14/h6H,2-5H2,1H3,(H,9,12)
InChIKeyYAYZPNJAQZHFQW-UHFFFAOYSA-N
MW215.21 g/mol
LogP-0.07
Rot. Bonds5

About N-methyl-5-(3-nitropropyl)-4,5-dihydro-1,2-oxazole-3-carboxamide

N-methyl-5-(3-nitropropyl)-4,5-dihydro-1,2-oxazole-3-carboxamide (PubChem CID 23643402) has the molecular formula C8H13N3O4 and a molecular weight of 215.21 g/mol. Its IUPAC name is N-methyl-5-(3-nitropropyl)-4,5-dihydro-1,2-oxazole-3-carboxamide.

Molecular Properties

Compound NameN-methyl-5-(3-nitropropyl)-4,5-dihydro-1,2-oxazole-3-carboxamide
PubChem CID23643402
Molecular FormulaC8H13N3O4
Molecular Weight215.21 g/mol
Exact Mass215.09
IUPAC NameN-methyl-5-(3-nitropropyl)-4,5-dihydro-1,2-oxazole-3-carboxamide
SMILESCNC(=O)C1=NOC(CCC[N+](=O)[O-])C1
InChIInChI=1S/C8H13N3O4/c1-9-8(12)7-5-6(15-10-7)3-2-4-11(13)14/h6H,2-5H2,1H3,(H,9,12)
InChIKeyYAYZPNJAQZHFQW-UHFFFAOYSA-N
XLogP-0.07
TPSA93.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.21
LogP ≤ 5-0.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze N-methyl-5-(3-nitropropyl)-4,5-dihydro-1,2-oxazole-3-carboxamide 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-methyl-5-propyl-4,5-dihydro-1,2-oxazole-3-carboxamide
CID 53359296
N-(2-methylpropyl)-5-(5-phenoxypentyl)-4,5-dihydro-1,2-oxazole-3-carboxamide
CID 130275036
5-[3-(2-acetamido-1H-imidazol-5-yl)propyl]-4,5-dihydro-1,2-oxazole-3-carboxylic acid
CID 10755179
5-ethyl-4,5-dihydro-1,2-oxazole-3-carboxylic acid
CID 105428413
tert-butyl N-[[(5S)-3-(ethylcarbamoyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]carbamate
CID 97308010
tert-butyl N-[[(5R)-3-(propan-2-ylcarbamoyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]carbamate
CID 97308013
(5R)-5-[(4-chloro-2-nitroanilino)methyl]-4,5-dihydro-1,2-oxazole-3-carboxamide
CID 125138515
acetylene;(5R)-3-methyl-5-pentyl-4,5-dihydro-1,2-oxazole
CID 143617767
5-(ethoxymethyl)-N-(oxolan-3-ylmethyl)-4,5-dihydro-1,2-oxazole-3-carboxamide
CID 134390095
methyl 4-[(5S)-5-pentyl-4,5-dihydro-1,2-oxazol-3-yl]benzoate
CID 7319745
N-(oxolan-3-ylmethyl)-5-(2-phenylmethoxyethyl)-4,5-dihydro-1,2-oxazole-3-carboxamide
CID 129201887
1,13-dinitrotridecane
CID 19902714

Frequently Asked Questions

What is the IUPAC name of N-methyl-5-(3-nitropropyl)-4,5-dihydro-1,2-oxazole-3-carboxamide?
The IUPAC name of N-methyl-5-(3-nitropropyl)-4,5-dihydro-1,2-oxazole-3-carboxamide (CID 23643402) is N-methyl-5-(3-nitropropyl)-4,5-dihydro-1,2-oxazole-3-carboxamide.
What is the SMILES notation for N-methyl-5-(3-nitropropyl)-4,5-dihydro-1,2-oxazole-3-carboxamide?
The canonical SMILES for N-methyl-5-(3-nitropropyl)-4,5-dihydro-1,2-oxazole-3-carboxamide is CNC(=O)C1=NOC(CCC[N+](=O)[O-])C1.
What is the InChIKey of N-methyl-5-(3-nitropropyl)-4,5-dihydro-1,2-oxazole-3-carboxamide?
The InChIKey is YAYZPNJAQZHFQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13N3O4/c1-9-8(12)7-5-6(15-10-7)3-2-4-11(13)14/h6H,2-5H2,1H3,(H,9,12).
What are the key properties of N-methyl-5-(3-nitropropyl)-4,5-dihydro-1,2-oxazole-3-carboxamide?
N-methyl-5-(3-nitropropyl)-4,5-dihydro-1,2-oxazole-3-carboxamide has a molecular weight of 215.21 g/mol, XLogP of -0.07, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-5-(3-nitropropyl)-4,5-dihydro-1,2-oxazole-3-carboxamide is sourced from PubChem (CID 23643402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).