1-(4-chloro-3-nitrophenyl)-3-(3-propan-2-yloxypropyl)urea

C13H18ClN3O4 — CID 47032332

IUPAC1-(4-chloro-3-nitrophenyl)-3-(3-propan-2-yloxypropyl)urea
SMILESCC(C)OCCCNC(=O)Nc1ccc(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C13H18ClN3O4/c1-9(2)21-7-3-6-15-13(18)16-10-4-5-11(14)12(8-10)17(19)20/h4-5,8-9H,3,6-7H2,1-2H3,(H2,15,16,18)
InChIKeyWTHCLYJKTUWOPO-UHFFFAOYSA-N
MW315.76 g/mol
LogP3.18
Rot. Bonds7

About 1-(4-chloro-3-nitrophenyl)-3-(3-propan-2-yloxypropyl)urea

1-(4-chloro-3-nitrophenyl)-3-(3-propan-2-yloxypropyl)urea (PubChem CID 47032332) has the molecular formula C13H18ClN3O4 and a molecular weight of 315.76 g/mol. Its IUPAC name is 1-(4-chloro-3-nitrophenyl)-3-(3-propan-2-yloxypropyl)urea.

Molecular Properties

Compound Name1-(4-chloro-3-nitrophenyl)-3-(3-propan-2-yloxypropyl)urea
PubChem CID47032332
Molecular FormulaC13H18ClN3O4
Molecular Weight315.76 g/mol
Exact Mass315.10
IUPAC Name1-(4-chloro-3-nitrophenyl)-3-(3-propan-2-yloxypropyl)urea
SMILESCC(C)OCCCNC(=O)Nc1ccc(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C13H18ClN3O4/c1-9(2)21-7-3-6-15-13(18)16-10-4-5-11(14)12(8-10)17(19)20/h4-5,8-9H,3,6-7H2,1-2H3,(H2,15,16,18)
InChIKeyWTHCLYJKTUWOPO-UHFFFAOYSA-N
XLogP3.18
TPSA93.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.76
LogP ≤ 53.18
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-(3,4-dichlorophenyl)-3-(3-propan-2-yloxypropyl)urea
CID 5202458
1-(4-chloro-3-nitrophenyl)-3-(2-ethoxyethyl)urea
CID 47248429
1-(4-chloro-3-nitrophenyl)-3-[3-(furan-2-ylmethoxy)propyl]urea
CID 51115154
1-(4-chloro-3-nitrophenyl)-3-[3-(4-methylphenyl)-3-oxopropyl]urea
CID 108874513
1-(4-chloro-3-nitrophenyl)-3-(4-hydroxy-2-methylbutyl)urea
CID 111473100
1-(4-chloro-3-nitrophenyl)-3-(4-hydroxy-2,2-dimethylpentyl)urea
CID 111473101
1-(4-chloro-3-nitrophenyl)-3-methylurea
CID 47173770
N-(4-chloro-3-nitrophenyl)-4-propan-2-yloxybenzamide
CID 3351520
1-hexyl-3-(4-methyl-3-nitrophenyl)urea
CID 47192495
1-(4-chloro-3-nitrophenyl)-3-(phenoxymethyl)urea
CID 108888829
2-amino-N-(4-chloro-3-nitrophenyl)propanamide
CID 43708462
1-(3,4-dichlorophenyl)-3-[4-[(3,4-dichlorophenyl)carbamoylamino]butyl]urea
CID 15270622

Frequently Asked Questions

What is the IUPAC name of 1-(4-chloro-3-nitrophenyl)-3-(3-propan-2-yloxypropyl)urea?
The IUPAC name of 1-(4-chloro-3-nitrophenyl)-3-(3-propan-2-yloxypropyl)urea (CID 47032332) is 1-(4-chloro-3-nitrophenyl)-3-(3-propan-2-yloxypropyl)urea.
What is the SMILES notation for 1-(4-chloro-3-nitrophenyl)-3-(3-propan-2-yloxypropyl)urea?
The canonical SMILES for 1-(4-chloro-3-nitrophenyl)-3-(3-propan-2-yloxypropyl)urea is CC(C)OCCCNC(=O)Nc1ccc(Cl)c([N+](=O)[O-])c1.
What is the InChIKey of 1-(4-chloro-3-nitrophenyl)-3-(3-propan-2-yloxypropyl)urea?
The InChIKey is WTHCLYJKTUWOPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClN3O4/c1-9(2)21-7-3-6-15-13(18)16-10-4-5-11(14)12(8-10)17(19)20/h4-5,8-9H,3,6-7H2,1-2H3,(H2,15,16,18).
What are the key properties of 1-(4-chloro-3-nitrophenyl)-3-(3-propan-2-yloxypropyl)urea?
1-(4-chloro-3-nitrophenyl)-3-(3-propan-2-yloxypropyl)urea has a molecular weight of 315.76 g/mol, XLogP of 3.18, 7 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-(3-propan-2-yloxypropyl)urea is sourced from PubChem (CID 47032332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).