3-(4-chloro-3-nitrophenyl)-1-(2-cyclopropyl-2-hydroxyethyl)-1-methylurea

C13H16ClN3O4 — CID 111859060

IUPAC3-(4-chloro-3-nitrophenyl)-1-(2-cyclopropyl-2-hydroxyethyl)-1-methylurea
SMILESCN(CC(O)C1CC1)C(=O)Nc1ccc(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C13H16ClN3O4/c1-16(7-12(18)8-2-3-8)13(19)15-9-4-5-10(14)11(6-9)17(20)21/h4-6,8,12,18H,2-3,7H2,1H3,(H,15,19)
InChIKeyLJPYMUPTIIUCLD-UHFFFAOYSA-N
MW313.74 g/mol
LogP2.48
Rot. Bonds5

About 3-(4-chloro-3-nitrophenyl)-1-(2-cyclopropyl-2-hydroxyethyl)-1-methylurea

3-(4-chloro-3-nitrophenyl)-1-(2-cyclopropyl-2-hydroxyethyl)-1-methylurea (PubChem CID 111859060) has the molecular formula C13H16ClN3O4 and a molecular weight of 313.74 g/mol. Its IUPAC name is 3-(4-chloro-3-nitrophenyl)-1-(2-cyclopropyl-2-hydroxyethyl)-1-methylurea.

Molecular Properties

Compound Name3-(4-chloro-3-nitrophenyl)-1-(2-cyclopropyl-2-hydroxyethyl)-1-methylurea
PubChem CID111859060
Molecular FormulaC13H16ClN3O4
Molecular Weight313.74 g/mol
Exact Mass313.08
IUPAC Name3-(4-chloro-3-nitrophenyl)-1-(2-cyclopropyl-2-hydroxyethyl)-1-methylurea
SMILESCN(CC(O)C1CC1)C(=O)Nc1ccc(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C13H16ClN3O4/c1-16(7-12(18)8-2-3-8)13(19)15-9-4-5-10(14)11(6-9)17(20)21/h4-6,8,12,18H,2-3,7H2,1H3,(H,15,19)
InChIKeyLJPYMUPTIIUCLD-UHFFFAOYSA-N
XLogP2.48
TPSA95.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.74
LogP ≤ 52.48
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

3-(4-chloro-3-fluorophenyl)-1-(2-cyclopropyl-2-hydroxyethyl)-1-methylurea
CID 111859145
1-(2-cyclopropyl-2-hydroxyethyl)-3-(3,5-dichlorophenyl)-1-methylurea
CID 111859033
3-(4-chloro-3-nitrophenyl)-1-(2-methoxyethyl)-1-methylurea
CID 47324672
4-[(4-chloro-3-nitrophenyl)carbamoyl-methylamino]butanoic acid
CID 107812000
1-(2-cyclopropyl-2-hydroxyethyl)-3-(2,3-dihydro-1H-inden-5-yl)-1-methylurea
CID 111859076
3-(3-chloro-4-pyrazol-1-ylphenyl)-1-(2-cyclopropyl-2-hydroxyethyl)-1-methylurea
CID 111859229
1-(2-cyclopropyl-2-hydroxyethyl)-1-methyl-3-[4-(methylsulfanylmethyl)phenyl]urea
CID 111859231
N-(4-chloro-3-nitrophenyl)-2-methyl-3-(methylamino)propanamide
CID 79195599
4-chloro-N-(1-cyclopropylpropyl)-3-nitroaniline
CID 64917775
N,N'-bis(4-chloro-3-nitrophenyl)butanediamide
CID 3339507
1-(4-chloro-3-nitrophenyl)-3-methylurea
CID 47173770
N-(4-chloro-3-nitrophenyl)-2-(4-methylpiperidin-1-ium-1-yl)acetamide
CID 7438996

Frequently Asked Questions

What is the IUPAC name of 3-(4-chloro-3-nitrophenyl)-1-(2-cyclopropyl-2-hydroxyethyl)-1-methylurea?
The IUPAC name of 3-(4-chloro-3-nitrophenyl)-1-(2-cyclopropyl-2-hydroxyethyl)-1-methylurea (CID 111859060) is 3-(4-chloro-3-nitrophenyl)-1-(2-cyclopropyl-2-hydroxyethyl)-1-methylurea.
What is the SMILES notation for 3-(4-chloro-3-nitrophenyl)-1-(2-cyclopropyl-2-hydroxyethyl)-1-methylurea?
The canonical SMILES for 3-(4-chloro-3-nitrophenyl)-1-(2-cyclopropyl-2-hydroxyethyl)-1-methylurea is CN(CC(O)C1CC1)C(=O)Nc1ccc(Cl)c([N+](=O)[O-])c1.
What is the InChIKey of 3-(4-chloro-3-nitrophenyl)-1-(2-cyclopropyl-2-hydroxyethyl)-1-methylurea?
The InChIKey is LJPYMUPTIIUCLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClN3O4/c1-16(7-12(18)8-2-3-8)13(19)15-9-4-5-10(14)11(6-9)17(20)21/h4-6,8,12,18H,2-3,7H2,1H3,(H,15,19).
What are the key properties of 3-(4-chloro-3-nitrophenyl)-1-(2-cyclopropyl-2-hydroxyethyl)-1-methylurea?
3-(4-chloro-3-nitrophenyl)-1-(2-cyclopropyl-2-hydroxyethyl)-1-methylurea has a molecular weight of 313.74 g/mol, XLogP of 2.48, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chloro-3-nitrophenyl)-1-(2-cyclopropyl-2-hydroxyethyl)-1-methylurea is sourced from PubChem (CID 111859060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).