1-(4-chloro-3-nitrophenyl)-3-methylurea

C8H8ClN3O3 — CID 47173770

IUPAC1-(4-chloro-3-nitrophenyl)-3-methylurea
SMILESCNC(=O)Nc1ccc(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C8H8ClN3O3/c1-10-8(13)11-5-2-3-6(9)7(4-5)12(14)15/h2-4H,1H3,(H2,10,11,13)
InChIKeyOEKJWLDYOJBLDD-UHFFFAOYSA-N
MW229.62 g/mol
LogP2.00
Rot. Bonds2

About 1-(4-chloro-3-nitrophenyl)-3-methylurea

1-(4-chloro-3-nitrophenyl)-3-methylurea (PubChem CID 47173770) has the molecular formula C8H8ClN3O3 and a molecular weight of 229.62 g/mol. Its IUPAC name is 1-(4-chloro-3-nitrophenyl)-3-methylurea.

Molecular Properties

Compound Name1-(4-chloro-3-nitrophenyl)-3-methylurea
PubChem CID47173770
Molecular FormulaC8H8ClN3O3
Molecular Weight229.62 g/mol
Exact Mass229.03
IUPAC Name1-(4-chloro-3-nitrophenyl)-3-methylurea
SMILESCNC(=O)Nc1ccc(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C8H8ClN3O3/c1-10-8(13)11-5-2-3-6(9)7(4-5)12(14)15/h2-4H,1H3,(H2,10,11,13)
InChIKeyOEKJWLDYOJBLDD-UHFFFAOYSA-N
XLogP2.00
TPSA84.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.62
LogP ≤ 52.00
H-Bond Donors ≤ 52
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'}

Analyze 1-(4-chloro-3-nitrophenyl)-3-methylurea 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

1-(4-chloro-3-nitrophenyl)-3-[4-(methanesulfonamido)phenyl]urea
CID 108875215
N,N'-bis(4-chloro-3-nitrophenyl)butanediamide
CID 3339507
methyl 2-(4-chloro-3-nitroanilino)-2-oxoacetate
CID 103601678
1-(4-chloro-3-nitrophenyl)-3-(2,3-dimethylquinoxalin-6-yl)urea
CID 108885513
N-(4-chloro-3-nitrophenyl)-N'-(3,5-dimethylphenyl)oxamide
CID 108512821
N'-tert-butyl-N-(4-chloro-3-nitrophenyl)oxamide
CID 108506810
N-(4-chloro-3-nitrophenyl)but-2-enamide
CID 78909412
2-amino-N-(4-chloro-3-nitrophenyl)propanamide
CID 43708462
2-amino-N-(4-chloro-3-nitrophenyl)-2-methylpropanamide
CID 61266189
N-(4-chloro-3-nitrophenyl)-2-methyl-3-(methylamino)propanamide
CID 79195599
(2S,3R)-2-[(4-chloro-3-nitrophenyl)carbamoylamino]-3-hydroxybutanoic acid
CID 107812019
4-(4-chloro-3-nitroanilino)-2,3-dimethyl-4-oxobut-2-enoic acid
CID 76991515

Frequently Asked Questions

What is the IUPAC name of 1-(4-chloro-3-nitrophenyl)-3-methylurea?
The IUPAC name of 1-(4-chloro-3-nitrophenyl)-3-methylurea (CID 47173770) is 1-(4-chloro-3-nitrophenyl)-3-methylurea.
What is the SMILES notation for 1-(4-chloro-3-nitrophenyl)-3-methylurea?
The canonical SMILES for 1-(4-chloro-3-nitrophenyl)-3-methylurea is CNC(=O)Nc1ccc(Cl)c([N+](=O)[O-])c1.
What is the InChIKey of 1-(4-chloro-3-nitrophenyl)-3-methylurea?
The InChIKey is OEKJWLDYOJBLDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8ClN3O3/c1-10-8(13)11-5-2-3-6(9)7(4-5)12(14)15/h2-4H,1H3,(H2,10,11,13).
What are the key properties of 1-(4-chloro-3-nitrophenyl)-3-methylurea?
1-(4-chloro-3-nitrophenyl)-3-methylurea has a molecular weight of 229.62 g/mol, XLogP of 2.00, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chloro-3-nitrophenyl)-3-methylurea is sourced from PubChem (CID 47173770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).