1-(4-chloro-3-nitrophenyl)-3-(2-ethoxyethyl)urea

C11H14ClN3O4 — CID 47248429

IUPAC1-(4-chloro-3-nitrophenyl)-3-(2-ethoxyethyl)urea
SMILESCCOCCNC(=O)Nc1ccc(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C11H14ClN3O4/c1-2-19-6-5-13-11(16)14-8-3-4-9(12)10(7-8)15(17)18/h3-4,7H,2,5-6H2,1H3,(H2,13,14,16)
InChIKeyXAMQDWFZGLEFKJ-UHFFFAOYSA-N
MW287.70 g/mol
LogP2.41
Rot. Bonds6

About 1-(4-chloro-3-nitrophenyl)-3-(2-ethoxyethyl)urea

1-(4-chloro-3-nitrophenyl)-3-(2-ethoxyethyl)urea (PubChem CID 47248429) has the molecular formula C11H14ClN3O4 and a molecular weight of 287.70 g/mol. Its IUPAC name is 1-(4-chloro-3-nitrophenyl)-3-(2-ethoxyethyl)urea.

Molecular Properties

Compound Name1-(4-chloro-3-nitrophenyl)-3-(2-ethoxyethyl)urea
PubChem CID47248429
Molecular FormulaC11H14ClN3O4
Molecular Weight287.70 g/mol
Exact Mass287.07
IUPAC Name1-(4-chloro-3-nitrophenyl)-3-(2-ethoxyethyl)urea
SMILESCCOCCNC(=O)Nc1ccc(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C11H14ClN3O4/c1-2-19-6-5-13-11(16)14-8-3-4-9(12)10(7-8)15(17)18/h3-4,7H,2,5-6H2,1H3,(H2,13,14,16)
InChIKeyXAMQDWFZGLEFKJ-UHFFFAOYSA-N
XLogP2.41
TPSA93.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.70
LogP ≤ 52.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(4-chloro-3-nitrophenyl)-3-(3-propan-2-yloxypropyl)urea
CID 47032332
1-(4-chloro-3-nitrophenyl)-3-methylurea
CID 47173770
1-(4-chloro-3-nitrophenyl)-3-[3-(4-methylphenyl)-3-oxopropyl]urea
CID 108874513
1-(4-chloro-3-nitrophenyl)-3-[3-(furan-2-ylmethoxy)propyl]urea
CID 51115154
1-(4-chloro-3-nitrophenyl)-3-[(2-ethylphenoxy)methyl]urea
CID 108893257
1-(4-chloro-3-nitrophenyl)-3-(phenoxymethyl)urea
CID 108888829
(Z)-N-(4-chloro-3-nitrophenyl)-2-cyano-3-(3-ethoxypropylamino)prop-2-enamide
CID 108852165
N-(4-chloro-3-nitrophenyl)-2-(2-methoxyethoxy)acetamide
CID 103606725
1-(4-chloro-3-nitrophenyl)-3-(4-hydroxy-2-methylbutyl)urea
CID 111473100
N,N'-bis(4-chloro-3-nitrophenyl)butanediamide
CID 3339507
1-(4-chloro-3-nitrophenyl)-3-(4-hydroxy-2,2-dimethylpentyl)urea
CID 111473101
4-chloro-N-(2-ethoxyethyl)-3-nitrobenzenesulfonamide
CID 43591364

Frequently Asked Questions

What is the IUPAC name of 1-(4-chloro-3-nitrophenyl)-3-(2-ethoxyethyl)urea?
The IUPAC name of 1-(4-chloro-3-nitrophenyl)-3-(2-ethoxyethyl)urea (CID 47248429) is 1-(4-chloro-3-nitrophenyl)-3-(2-ethoxyethyl)urea.
What is the SMILES notation for 1-(4-chloro-3-nitrophenyl)-3-(2-ethoxyethyl)urea?
The canonical SMILES for 1-(4-chloro-3-nitrophenyl)-3-(2-ethoxyethyl)urea is CCOCCNC(=O)Nc1ccc(Cl)c([N+](=O)[O-])c1.
What is the InChIKey of 1-(4-chloro-3-nitrophenyl)-3-(2-ethoxyethyl)urea?
The InChIKey is XAMQDWFZGLEFKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14ClN3O4/c1-2-19-6-5-13-11(16)14-8-3-4-9(12)10(7-8)15(17)18/h3-4,7H,2,5-6H2,1H3,(H2,13,14,16).
What are the key properties of 1-(4-chloro-3-nitrophenyl)-3-(2-ethoxyethyl)urea?
1-(4-chloro-3-nitrophenyl)-3-(2-ethoxyethyl)urea has a molecular weight of 287.70 g/mol, XLogP of 2.41, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chloro-3-nitrophenyl)-3-(2-ethoxyethyl)urea is sourced from PubChem (CID 47248429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).