3-(2-chloro-5-nitrophenyl)-1,1-diethylurea

C11H14ClN3O3 — CID 17257251

IUPAC3-(2-chloro-5-nitrophenyl)-1,1-diethylurea
SMILESCCN(CC)C(=O)Nc1cc([N+](=O)[O-])ccc1Cl
InChIInChI=1S/C11H14ClN3O3/c1-3-14(4-2)11(16)13-10-7-8(15(17)18)5-6-9(10)12/h5-7H,3-4H2,1-2H3,(H,13,16)
InChIKeyXLXQJGJADUSDBA-UHFFFAOYSA-N
MW271.70 g/mol
LogP3.12
Rot. Bonds4

About 3-(2-chloro-5-nitrophenyl)-1,1-diethylurea

3-(2-chloro-5-nitrophenyl)-1,1-diethylurea (PubChem CID 17257251) has the molecular formula C11H14ClN3O3 and a molecular weight of 271.70 g/mol. Its IUPAC name is 3-(2-chloro-5-nitrophenyl)-1,1-diethylurea.

Molecular Properties

Compound Name3-(2-chloro-5-nitrophenyl)-1,1-diethylurea
PubChem CID17257251
Molecular FormulaC11H14ClN3O3
Molecular Weight271.70 g/mol
Exact Mass271.07
IUPAC Name3-(2-chloro-5-nitrophenyl)-1,1-diethylurea
SMILESCCN(CC)C(=O)Nc1cc([N+](=O)[O-])ccc1Cl
InChIInChI=1S/C11H14ClN3O3/c1-3-14(4-2)11(16)13-10-7-8(15(17)18)5-6-9(10)12/h5-7H,3-4H2,1-2H3,(H,13,16)
InChIKeyXLXQJGJADUSDBA-UHFFFAOYSA-N
XLogP3.12
TPSA75.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.70
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

N-(2-chloro-5-nitrophenyl)propanamide
CID 4280315
N-(2-chloro-5-nitrophenyl)-2-(dimethylamino)acetamide
CID 11043415
ethyl N-(2-chloro-5-nitrophenyl)carbamate
CID 766427
2-[(2-chloro-5-nitrophenyl)carbamoyl-methylamino]propanoic acid
CID 62637582
3-(2-chloro-5-nitroanilino)-3-oxopropanoic acid
CID 62231127
2-amino-N-(2-chloro-5-nitrophenyl)-2-methylbutanamide
CID 79797811
N-(2-chloro-5-nitrophenyl)-4-ethylbenzamide
CID 17102145
2-chloro-N-ethyl-5-nitroaniline
CID 43718971
[2-(2-chloro-5-nitroanilino)-2-oxoethyl]-trimethylazanium chloride
CID 11098862
N,N'-bis(2-chloro-5-nitrophenyl)-2,2,3,3-tetrafluorobutanediamide
CID 3519654
(2R)-2-amino-N-(2-chloro-5-nitrophenyl)propanamide
CID 78972381
N-(2-chloro-5-nitrophenyl)-2-(4-methylphenyl)acetamide
CID 889214

Frequently Asked Questions

What is the IUPAC name of 3-(2-chloro-5-nitrophenyl)-1,1-diethylurea?
The IUPAC name of 3-(2-chloro-5-nitrophenyl)-1,1-diethylurea (CID 17257251) is 3-(2-chloro-5-nitrophenyl)-1,1-diethylurea.
What is the SMILES notation for 3-(2-chloro-5-nitrophenyl)-1,1-diethylurea?
The canonical SMILES for 3-(2-chloro-5-nitrophenyl)-1,1-diethylurea is CCN(CC)C(=O)Nc1cc([N+](=O)[O-])ccc1Cl.
What is the InChIKey of 3-(2-chloro-5-nitrophenyl)-1,1-diethylurea?
The InChIKey is XLXQJGJADUSDBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14ClN3O3/c1-3-14(4-2)11(16)13-10-7-8(15(17)18)5-6-9(10)12/h5-7H,3-4H2,1-2H3,(H,13,16).
What are the key properties of 3-(2-chloro-5-nitrophenyl)-1,1-diethylurea?
3-(2-chloro-5-nitrophenyl)-1,1-diethylurea has a molecular weight of 271.70 g/mol, XLogP of 3.12, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chloro-5-nitrophenyl)-1,1-diethylurea is sourced from PubChem (CID 17257251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).