1-(2-chloro-4-nitrophenyl)-3-(2-hydroxy-2,3-dimethylbutyl)urea

C13H18ClN3O4 — CID 111119270

IUPAC1-(2-chloro-4-nitrophenyl)-3-(2-hydroxy-2,3-dimethylbutyl)urea
SMILESCC(C)C(C)(O)CNC(=O)Nc1ccc([N+](=O)[O-])cc1Cl
InChIInChI=1S/C13H18ClN3O4/c1-8(2)13(3,19)7-15-12(18)16-11-5-4-9(17(20)21)6-10(11)14/h4-6,8,19H,7H2,1-3H3,(H2,15,16,18)
InChIKeyQFUTUVWWJDISTG-UHFFFAOYSA-N
MW315.76 g/mol
LogP2.78
Rot. Bonds5

About 1-(2-chloro-4-nitrophenyl)-3-(2-hydroxy-2,3-dimethylbutyl)urea

1-(2-chloro-4-nitrophenyl)-3-(2-hydroxy-2,3-dimethylbutyl)urea (PubChem CID 111119270) has the molecular formula C13H18ClN3O4 and a molecular weight of 315.76 g/mol. Its IUPAC name is 1-(2-chloro-4-nitrophenyl)-3-(2-hydroxy-2,3-dimethylbutyl)urea.

Molecular Properties

Compound Name1-(2-chloro-4-nitrophenyl)-3-(2-hydroxy-2,3-dimethylbutyl)urea
PubChem CID111119270
Molecular FormulaC13H18ClN3O4
Molecular Weight315.76 g/mol
Exact Mass315.10
IUPAC Name1-(2-chloro-4-nitrophenyl)-3-(2-hydroxy-2,3-dimethylbutyl)urea
SMILESCC(C)C(C)(O)CNC(=O)Nc1ccc([N+](=O)[O-])cc1Cl
InChIInChI=1S/C13H18ClN3O4/c1-8(2)13(3,19)7-15-12(18)16-11-5-4-9(17(20)21)6-10(11)14/h4-6,8,19H,7H2,1-3H3,(H2,15,16,18)
InChIKeyQFUTUVWWJDISTG-UHFFFAOYSA-N
XLogP2.78
TPSA104.50 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.76
LogP ≤ 52.78
H-Bond Donors ≤ 53
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-(2-chloro-4-nitrophenyl)-3-(6,6-dimethoxy-2,2-dimethylhexyl)urea
CID 99802948
N-(2-chloro-4-nitrophenyl)-2-methylpropanamide
CID 3512908
propan-2-yl (2R)-3-[(2-chloro-4-nitrophenyl)carbamoylamino]-2-methylpropanoate
CID 95782859
2-amino-N-(2-chloro-4-nitrophenyl)propanamide
CID 43218156
N-(2-chloro-4-nitrophenyl)-2-(methylamino)propanamide
CID 60638642
methyl N-(2-chloro-4-nitrophenyl)carbamate
CID 5055099
N-(2-chloro-4-nitrophenyl)-4-hydroxypentanamide
CID 79200154
2-(tert-butylamino)-N-(2-chloro-4-nitrophenyl)acetamide
CID 27150066
1-(2-chloro-5-nitrophenyl)-3-(2,2,2-trifluoroethyl)urea
CID 116655175
2-bromo-N-(2-chloro-4-nitrophenyl)butanamide
CID 62856327
N-(2-chloro-4-nitrophenyl)-2,2-difluoroacetamide
CID 103514907
(2R)-2-(4-tert-butylanilino)-N-(2-chloro-4-nitrophenyl)propanamide
CID 41040883

Frequently Asked Questions

What is the IUPAC name of 1-(2-chloro-4-nitrophenyl)-3-(2-hydroxy-2,3-dimethylbutyl)urea?
The IUPAC name of 1-(2-chloro-4-nitrophenyl)-3-(2-hydroxy-2,3-dimethylbutyl)urea (CID 111119270) is 1-(2-chloro-4-nitrophenyl)-3-(2-hydroxy-2,3-dimethylbutyl)urea.
What is the SMILES notation for 1-(2-chloro-4-nitrophenyl)-3-(2-hydroxy-2,3-dimethylbutyl)urea?
The canonical SMILES for 1-(2-chloro-4-nitrophenyl)-3-(2-hydroxy-2,3-dimethylbutyl)urea is CC(C)C(C)(O)CNC(=O)Nc1ccc([N+](=O)[O-])cc1Cl.
What is the InChIKey of 1-(2-chloro-4-nitrophenyl)-3-(2-hydroxy-2,3-dimethylbutyl)urea?
The InChIKey is QFUTUVWWJDISTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClN3O4/c1-8(2)13(3,19)7-15-12(18)16-11-5-4-9(17(20)21)6-10(11)14/h4-6,8,19H,7H2,1-3H3,(H2,15,16,18).
What are the key properties of 1-(2-chloro-4-nitrophenyl)-3-(2-hydroxy-2,3-dimethylbutyl)urea?
1-(2-chloro-4-nitrophenyl)-3-(2-hydroxy-2,3-dimethylbutyl)urea has a molecular weight of 315.76 g/mol, XLogP of 2.78, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloro-4-nitrophenyl)-3-(2-hydroxy-2,3-dimethylbutyl)urea is sourced from PubChem (CID 111119270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).