1-(3-chlorophenyl)-3-(2-nitro-4-propoxyphenyl)urea

C16H16ClN3O4 — CID 110493012

IUPAC1-(3-chlorophenyl)-3-(2-nitro-4-propoxyphenyl)urea
SMILESCCCOc1ccc(NC(=O)Nc2cccc(Cl)c2)c([N+](=O)[O-])c1
InChIInChI=1S/C16H16ClN3O4/c1-2-8-24-13-6-7-14(15(10-13)20(22)23)19-16(21)18-12-5-3-4-11(17)9-12/h3-7,9-10H,2,8H2,1H3,(H2,18,19,21)
InChIKeyGWWHATMVRKOXOA-UHFFFAOYSA-N
MW349.77 g/mol
LogP4.68
Rot. Bonds6

About 1-(3-chlorophenyl)-3-(2-nitro-4-propoxyphenyl)urea

1-(3-chlorophenyl)-3-(2-nitro-4-propoxyphenyl)urea (PubChem CID 110493012) has the molecular formula C16H16ClN3O4 and a molecular weight of 349.77 g/mol. Its IUPAC name is 1-(3-chlorophenyl)-3-(2-nitro-4-propoxyphenyl)urea.

Molecular Properties

Compound Name1-(3-chlorophenyl)-3-(2-nitro-4-propoxyphenyl)urea
PubChem CID110493012
Molecular FormulaC16H16ClN3O4
Molecular Weight349.77 g/mol
Exact Mass349.08
IUPAC Name1-(3-chlorophenyl)-3-(2-nitro-4-propoxyphenyl)urea
SMILESCCCOc1ccc(NC(=O)Nc2cccc(Cl)c2)c([N+](=O)[O-])c1
InChIInChI=1S/C16H16ClN3O4/c1-2-8-24-13-6-7-14(15(10-13)20(22)23)19-16(21)18-12-5-3-4-11(17)9-12/h3-7,9-10H,2,8H2,1H3,(H2,18,19,21)
InChIKeyGWWHATMVRKOXOA-UHFFFAOYSA-N
XLogP4.68
TPSA93.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.77
LogP ≤ 54.68
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

1-(3-chlorophenyl)-3-(3-propoxyphenyl)urea
CID 17096715
2,2,2-trifluoro-N-(2-nitro-4-propoxyphenyl)acetamide
CID 110493042
2-chloro-N-(2-nitro-4-propoxyphenyl)pyridine-4-carboxamide
CID 110493104
4-methoxy-N-(2-nitro-4-propoxyphenyl)benzamide
CID 110492988
N-(3-chlorophenyl)-4-propoxybenzamide
CID 4938336
N-(2-nitro-4-propoxyphenyl)cyclobutanecarboxamide
CID 110493070
[2-(4-ethoxy-2-nitroanilino)-2-oxoethyl] 2-(3-chlorophenoxy)acetate
CID 41073202
2-N,6-N-bis(4-ethoxy-2-nitrophenyl)pyridine-2,6-dicarboxamide
CID 4079901
N-[2-(2-nitro-4-propoxyanilino)-2-oxoethyl]benzamide
CID 110493019
N-(2-nitro-4-propoxyphenyl)-2-thiophen-2-ylacetamide
CID 110492997
1-(3-chlorophenyl)-3-[(Z)-(4-propoxyphenyl)methylideneamino]urea
CID 110537001
1-(3-chlorophenyl)-3-[(Z)-(3-propoxyphenyl)methylideneamino]urea
CID 110536997

Frequently Asked Questions

What is the IUPAC name of 1-(3-chlorophenyl)-3-(2-nitro-4-propoxyphenyl)urea?
The IUPAC name of 1-(3-chlorophenyl)-3-(2-nitro-4-propoxyphenyl)urea (CID 110493012) is 1-(3-chlorophenyl)-3-(2-nitro-4-propoxyphenyl)urea.
What is the SMILES notation for 1-(3-chlorophenyl)-3-(2-nitro-4-propoxyphenyl)urea?
The canonical SMILES for 1-(3-chlorophenyl)-3-(2-nitro-4-propoxyphenyl)urea is CCCOc1ccc(NC(=O)Nc2cccc(Cl)c2)c([N+](=O)[O-])c1.
What is the InChIKey of 1-(3-chlorophenyl)-3-(2-nitro-4-propoxyphenyl)urea?
The InChIKey is GWWHATMVRKOXOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClN3O4/c1-2-8-24-13-6-7-14(15(10-13)20(22)23)19-16(21)18-12-5-3-4-11(17)9-12/h3-7,9-10H,2,8H2,1H3,(H2,18,19,21).
What are the key properties of 1-(3-chlorophenyl)-3-(2-nitro-4-propoxyphenyl)urea?
1-(3-chlorophenyl)-3-(2-nitro-4-propoxyphenyl)urea has a molecular weight of 349.77 g/mol, XLogP of 4.68, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chlorophenyl)-3-(2-nitro-4-propoxyphenyl)urea is sourced from PubChem (CID 110493012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).