1-(1-acetylazetidin-3-yl)-3-(2-methyl-3-nitrophenyl)urea

C13H16N4O4 — CID 126821448

IUPAC1-(1-acetylazetidin-3-yl)-3-(2-methyl-3-nitrophenyl)urea
SMILESCC(=O)N1CC(NC(=O)Nc2cccc([N+](=O)[O-])c2C)C1
InChIInChI=1S/C13H16N4O4/c1-8-11(4-3-5-12(8)17(20)21)15-13(19)14-10-6-16(7-10)9(2)18/h3-5,10H,6-7H2,1-2H3,(H2,14,15,19)
InChIKeyUCIAGHSFENCYRD-UHFFFAOYSA-N
MW292.30 g/mol
LogP1.26
Rot. Bonds3

About 1-(1-acetylazetidin-3-yl)-3-(2-methyl-3-nitrophenyl)urea

1-(1-acetylazetidin-3-yl)-3-(2-methyl-3-nitrophenyl)urea (PubChem CID 126821448) has the molecular formula C13H16N4O4 and a molecular weight of 292.30 g/mol. Its IUPAC name is 1-(1-acetylazetidin-3-yl)-3-(2-methyl-3-nitrophenyl)urea.

Molecular Properties

Compound Name1-(1-acetylazetidin-3-yl)-3-(2-methyl-3-nitrophenyl)urea
PubChem CID126821448
Molecular FormulaC13H16N4O4
Molecular Weight292.30 g/mol
Exact Mass292.12
IUPAC Name1-(1-acetylazetidin-3-yl)-3-(2-methyl-3-nitrophenyl)urea
SMILESCC(=O)N1CC(NC(=O)Nc2cccc([N+](=O)[O-])c2C)C1
InChIInChI=1S/C13H16N4O4/c1-8-11(4-3-5-12(8)17(20)21)15-13(19)14-10-6-16(7-10)9(2)18/h3-5,10H,6-7H2,1-2H3,(H2,14,15,19)
InChIKeyUCIAGHSFENCYRD-UHFFFAOYSA-N
XLogP1.26
TPSA104.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.30
LogP ≤ 51.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

N-[(2-methyl-3-nitrophenyl)carbamoyl]formamide
CID 174454415
2-acetamido-2-cyclopentyl-N-(2-methyl-3-nitrophenyl)acetamide
CID 51272573
(2-methyl-3-nitrophenyl)urea
CID 22416531
1-(1-cyclopropyl-2,2-difluoroethyl)-3-(2-methyl-3-nitrophenyl)urea
CID 127266317
1-[1-(2-methyl-3-nitroanilino)-1-oxopropan-2-yl]pyrrolidine-3-carboxylic acid
CID 119905069
(E)-N-(2-methyl-3-nitrophenyl)but-2-enamide
CID 110459718
1-(3-hydroxybutyl)-3-(2-methyl-3-nitrophenyl)urea
CID 111336778
2-[(2-methyl-3-nitrophenyl)carbamoylamino]ethyl acetate
CID 126829883
2,2-dimethyl-N-(2-methyl-3-nitrophenyl)propanamide
CID 4927442
1-methyl-N-(2-methyl-3-nitrophenyl)-5-oxopyrrolidine-3-carboxamide
CID 42956829
1-[(2-methyl-3-nitrophenyl)carbamoylamino]cyclobutane-1-carboxylic acid
CID 107810989
4-methyl-N-(2-methyl-3-nitrophenyl)pentanamide
CID 4800327

Frequently Asked Questions

What is the IUPAC name of 1-(1-acetylazetidin-3-yl)-3-(2-methyl-3-nitrophenyl)urea?
The IUPAC name of 1-(1-acetylazetidin-3-yl)-3-(2-methyl-3-nitrophenyl)urea (CID 126821448) is 1-(1-acetylazetidin-3-yl)-3-(2-methyl-3-nitrophenyl)urea.
What is the SMILES notation for 1-(1-acetylazetidin-3-yl)-3-(2-methyl-3-nitrophenyl)urea?
The canonical SMILES for 1-(1-acetylazetidin-3-yl)-3-(2-methyl-3-nitrophenyl)urea is CC(=O)N1CC(NC(=O)Nc2cccc([N+](=O)[O-])c2C)C1.
What is the InChIKey of 1-(1-acetylazetidin-3-yl)-3-(2-methyl-3-nitrophenyl)urea?
The InChIKey is UCIAGHSFENCYRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4O4/c1-8-11(4-3-5-12(8)17(20)21)15-13(19)14-10-6-16(7-10)9(2)18/h3-5,10H,6-7H2,1-2H3,(H2,14,15,19).
What are the key properties of 1-(1-acetylazetidin-3-yl)-3-(2-methyl-3-nitrophenyl)urea?
1-(1-acetylazetidin-3-yl)-3-(2-methyl-3-nitrophenyl)urea has a molecular weight of 292.30 g/mol, XLogP of 1.26, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-acetylazetidin-3-yl)-3-(2-methyl-3-nitrophenyl)urea is sourced from PubChem (CID 126821448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).