1-(2-chloroethyl)-1-methyl-3-(4-nitrophenyl)urea

C10H12ClN3O3 — CID 106441668

IUPAC1-(2-chloroethyl)-1-methyl-3-(4-nitrophenyl)urea
SMILESCN(CCCl)C(=O)Nc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C10H12ClN3O3/c1-13(7-6-11)10(15)12-8-2-4-9(5-3-8)14(16)17/h2-5H,6-7H2,1H3,(H,12,15)
InChIKeyVNQXLFDDVRDHRA-UHFFFAOYSA-N
MW257.68 g/mol
LogP2.30
Rot. Bonds4

About 1-(2-chloroethyl)-1-methyl-3-(4-nitrophenyl)urea

1-(2-chloroethyl)-1-methyl-3-(4-nitrophenyl)urea (PubChem CID 106441668) has the molecular formula C10H12ClN3O3 and a molecular weight of 257.68 g/mol. Its IUPAC name is 1-(2-chloroethyl)-1-methyl-3-(4-nitrophenyl)urea.

Molecular Properties

Compound Name1-(2-chloroethyl)-1-methyl-3-(4-nitrophenyl)urea
PubChem CID106441668
Molecular FormulaC10H12ClN3O3
Molecular Weight257.68 g/mol
Exact Mass257.06
IUPAC Name1-(2-chloroethyl)-1-methyl-3-(4-nitrophenyl)urea
SMILESCN(CCCl)C(=O)Nc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C10H12ClN3O3/c1-13(7-6-11)10(15)12-8-2-4-9(5-3-8)14(16)17/h2-5H,6-7H2,1H3,(H,12,15)
InChIKeyVNQXLFDDVRDHRA-UHFFFAOYSA-N
XLogP2.30
TPSA75.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.68
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-(2-chloroethyl)-1-methyl-3-(4-nitrophenyl)urea 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

3-(4-chlorophenyl)-1-methyl-1-[2-(4-nitrophenyl)ethyl]urea
CID 3769604
1-(2-chloroethyl)-3-(4-fluorophenyl)-1-methylurea
CID 106441663
1-(2-cyanopropyl)-1-methyl-3-(4-nitrophenyl)urea
CID 54946123
1-[(2S)-butan-2-yl]-1-methyl-3-(4-nitrophenyl)urea
CID 94031767
1-[(3-fluorophenyl)methyl]-1-methyl-3-(4-nitrophenyl)urea
CID 86976512
4-chloro-N-(4-nitrophenyl)butanamide
CID 4586248
3-[methyl-[3-(4-nitroanilino)-3-oxopropyl]amino]propanoic acid
CID 119912234
3-[(4-nitrophenyl)carbamoyl-propan-2-ylamino]propanoic acid
CID 60829429
N-[3-(dimethylamino)propyl]-N'-(4-nitrophenyl)oxamide
CID 7584694
1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-1-methyl-3-(4-nitrophenyl)urea
CID 42708902
1-ethyl-1-methyl-3-(4-nitrophenyl)thiourea
CID 174381000
1-(1-cyanopropan-2-yl)-1-methyl-3-(4-nitrophenyl)urea
CID 55174543

Frequently Asked Questions

What is the IUPAC name of 1-(2-chloroethyl)-1-methyl-3-(4-nitrophenyl)urea?
The IUPAC name of 1-(2-chloroethyl)-1-methyl-3-(4-nitrophenyl)urea (CID 106441668) is 1-(2-chloroethyl)-1-methyl-3-(4-nitrophenyl)urea.
What is the SMILES notation for 1-(2-chloroethyl)-1-methyl-3-(4-nitrophenyl)urea?
The canonical SMILES for 1-(2-chloroethyl)-1-methyl-3-(4-nitrophenyl)urea is CN(CCCl)C(=O)Nc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 1-(2-chloroethyl)-1-methyl-3-(4-nitrophenyl)urea?
The InChIKey is VNQXLFDDVRDHRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12ClN3O3/c1-13(7-6-11)10(15)12-8-2-4-9(5-3-8)14(16)17/h2-5H,6-7H2,1H3,(H,12,15).
What are the key properties of 1-(2-chloroethyl)-1-methyl-3-(4-nitrophenyl)urea?
1-(2-chloroethyl)-1-methyl-3-(4-nitrophenyl)urea has a molecular weight of 257.68 g/mol, XLogP of 2.30, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloroethyl)-1-methyl-3-(4-nitrophenyl)urea is sourced from PubChem (CID 106441668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).