1-(2-chloro-5-nitrophenyl)-3-[1-(4-chlorophenoxy)ethyl]urea

C15H13Cl2N3O4 — CID 108879808

IUPAC1-(2-chloro-5-nitrophenyl)-3-[1-(4-chlorophenoxy)ethyl]urea
SMILESCC(NC(=O)Nc1cc([N+](=O)[O-])ccc1Cl)Oc1ccc(Cl)cc1
InChIInChI=1S/C15H13Cl2N3O4/c1-9(24-12-5-2-10(16)3-6-12)18-15(21)19-14-8-11(20(22)23)4-7-13(14)17/h2-9H,1H3,(H2,18,19,21)
InChIKeyQANGHXHTTQZSML-UHFFFAOYSA-N
MW370.19 g/mol
LogP4.45
Rot. Bonds5

About 1-(2-chloro-5-nitrophenyl)-3-[1-(4-chlorophenoxy)ethyl]urea

1-(2-chloro-5-nitrophenyl)-3-[1-(4-chlorophenoxy)ethyl]urea (PubChem CID 108879808) has the molecular formula C15H13Cl2N3O4 and a molecular weight of 370.19 g/mol. Its IUPAC name is 1-(2-chloro-5-nitrophenyl)-3-[1-(4-chlorophenoxy)ethyl]urea.

Molecular Properties

Compound Name1-(2-chloro-5-nitrophenyl)-3-[1-(4-chlorophenoxy)ethyl]urea
PubChem CID108879808
Molecular FormulaC15H13Cl2N3O4
Molecular Weight370.19 g/mol
Exact Mass369.03
IUPAC Name1-(2-chloro-5-nitrophenyl)-3-[1-(4-chlorophenoxy)ethyl]urea
SMILESCC(NC(=O)Nc1cc([N+](=O)[O-])ccc1Cl)Oc1ccc(Cl)cc1
InChIInChI=1S/C15H13Cl2N3O4/c1-9(24-12-5-2-10(16)3-6-12)18-15(21)19-14-8-11(20(22)23)4-7-13(14)17/h2-9H,1H3,(H2,18,19,21)
InChIKeyQANGHXHTTQZSML-UHFFFAOYSA-N
XLogP4.45
TPSA93.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.19
LogP ≤ 54.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', '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-[1-(4-chlorophenoxy)ethyl]-3-(2-methoxy-4-nitrophenyl)urea
CID 108879805
(2R)-2-amino-N-(2-chloro-5-nitrophenyl)propanamide
CID 78972381
2-(4-benzoylphenoxy)-N-(2-chloro-5-nitrophenyl)propanamide
CID 18107823
2-[(2-chloro-5-nitrophenyl)carbamoylamino]-3-methoxypropanoic acid
CID 81086250
1-(2,5-dichlorophenyl)-3-(2-methyl-5-nitrophenyl)urea
CID 5122789
1-(2,5-dichlorophenyl)-3-(2-methoxy-5-nitrophenyl)urea
CID 108886216
(2S)-2-(2-chloro-4-nitrophenoxy)-N-(2,5-dichlorophenyl)propanamide
CID 7865912
(2R)-N-(2,5-dichlorophenyl)-2-(3-nitrophenoxy)propanamide
CID 7865200
2-(2-bromo-4-chlorophenoxy)-N-(2-chloro-5-nitrophenyl)propanamide
CID 3950317
4-chloro-N-(2-chloro-5-nitrophenyl)benzamide
CID 720125
(2S)-2-[(2-chloro-5-nitrophenyl)carbamoylamino]pentanoic acid
CID 107566662
N-(2-chloro-5-nitrophenyl)propanamide
CID 4280315

Frequently Asked Questions

What is the IUPAC name of 1-(2-chloro-5-nitrophenyl)-3-[1-(4-chlorophenoxy)ethyl]urea?
The IUPAC name of 1-(2-chloro-5-nitrophenyl)-3-[1-(4-chlorophenoxy)ethyl]urea (CID 108879808) is 1-(2-chloro-5-nitrophenyl)-3-[1-(4-chlorophenoxy)ethyl]urea.
What is the SMILES notation for 1-(2-chloro-5-nitrophenyl)-3-[1-(4-chlorophenoxy)ethyl]urea?
The canonical SMILES for 1-(2-chloro-5-nitrophenyl)-3-[1-(4-chlorophenoxy)ethyl]urea is CC(NC(=O)Nc1cc([N+](=O)[O-])ccc1Cl)Oc1ccc(Cl)cc1.
What is the InChIKey of 1-(2-chloro-5-nitrophenyl)-3-[1-(4-chlorophenoxy)ethyl]urea?
The InChIKey is QANGHXHTTQZSML-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13Cl2N3O4/c1-9(24-12-5-2-10(16)3-6-12)18-15(21)19-14-8-11(20(22)23)4-7-13(14)17/h2-9H,1H3,(H2,18,19,21).
What are the key properties of 1-(2-chloro-5-nitrophenyl)-3-[1-(4-chlorophenoxy)ethyl]urea?
1-(2-chloro-5-nitrophenyl)-3-[1-(4-chlorophenoxy)ethyl]urea has a molecular weight of 370.19 g/mol, XLogP of 4.45, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloro-5-nitrophenyl)-3-[1-(4-chlorophenoxy)ethyl]urea is sourced from PubChem (CID 108879808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).