1-(2-chloro-4-nitrophenyl)-3-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]urea

C13H13ClN4O4 — CID 87044623

IUPAC1-(2-chloro-4-nitrophenyl)-3-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]urea
SMILESCc1nc(CNC(=O)Nc2ccc([N+](=O)[O-])cc2Cl)oc1C
InChIInChI=1S/C13H13ClN4O4/c1-7-8(2)22-12(16-7)6-15-13(19)17-11-4-3-9(18(20)21)5-10(11)14/h3-5H,6H2,1-2H3,(H2,15,17,19)
InChIKeyWJVMJONTWHLFEW-UHFFFAOYSA-N
MW324.72 g/mol
LogP3.17
Rot. Bonds4

About 1-(2-chloro-4-nitrophenyl)-3-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]urea

1-(2-chloro-4-nitrophenyl)-3-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]urea (PubChem CID 87044623) has the molecular formula C13H13ClN4O4 and a molecular weight of 324.72 g/mol. Its IUPAC name is 1-(2-chloro-4-nitrophenyl)-3-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]urea.

Molecular Properties

Compound Name1-(2-chloro-4-nitrophenyl)-3-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]urea
PubChem CID87044623
Molecular FormulaC13H13ClN4O4
Molecular Weight324.72 g/mol
Exact Mass324.06
IUPAC Name1-(2-chloro-4-nitrophenyl)-3-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]urea
SMILESCc1nc(CNC(=O)Nc2ccc([N+](=O)[O-])cc2Cl)oc1C
InChIInChI=1S/C13H13ClN4O4/c1-7-8(2)22-12(16-7)6-15-13(19)17-11-4-3-9(18(20)21)5-10(11)14/h3-5H,6H2,1-2H3,(H2,15,17,19)
InChIKeyWJVMJONTWHLFEW-UHFFFAOYSA-N
XLogP3.17
TPSA110.30 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.72
LogP ≤ 53.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

2-chloro-N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-5-nitropyridine-3-carboxamide
CID 103817210
N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-methyl-5-nitroaniline
CID 103726722
N-(2-chloro-4-nitrophenyl)-5-methyl-1,2-oxazole-4-carboxamide
CID 23853374
N-(2-chloro-4-nitrophenyl)-2-(methylamino)acetamide
CID 43218215
1-(2-chloro-4-nitrophenyl)-3-(2-hydroxy-2,3-dimethylbutyl)urea
CID 111119270
N-(2-chloro-4-nitrophenyl)-2-methylpropanamide
CID 3512908
1-(2-chloro-5-nitrophenyl)-3-[(2-methylpyrimidin-4-yl)methyl]urea
CID 75454081
propan-2-yl (2R)-3-[(2-chloro-4-nitrophenyl)carbamoylamino]-2-methylpropanoate
CID 95782859
[2-(2-chloro-4-nitroanilino)-2-oxoethyl] 2,5-dimethylfuran-3-carboxylate
CID 7419100
2-chloro-N-(2-chloro-4-nitrophenyl)-5-nitrobenzamide
CID 4594592
methyl N-(2-chloro-4-nitrophenyl)carbamate
CID 5055099
2-amino-N-(2-chloro-4-nitrophenyl)propanamide
CID 43218156

Frequently Asked Questions

What is the IUPAC name of 1-(2-chloro-4-nitrophenyl)-3-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]urea?
The IUPAC name of 1-(2-chloro-4-nitrophenyl)-3-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]urea (CID 87044623) is 1-(2-chloro-4-nitrophenyl)-3-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]urea.
What is the SMILES notation for 1-(2-chloro-4-nitrophenyl)-3-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]urea?
The canonical SMILES for 1-(2-chloro-4-nitrophenyl)-3-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]urea is Cc1nc(CNC(=O)Nc2ccc([N+](=O)[O-])cc2Cl)oc1C.
What is the InChIKey of 1-(2-chloro-4-nitrophenyl)-3-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]urea?
The InChIKey is WJVMJONTWHLFEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClN4O4/c1-7-8(2)22-12(16-7)6-15-13(19)17-11-4-3-9(18(20)21)5-10(11)14/h3-5H,6H2,1-2H3,(H2,15,17,19).
What are the key properties of 1-(2-chloro-4-nitrophenyl)-3-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]urea?
1-(2-chloro-4-nitrophenyl)-3-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]urea has a molecular weight of 324.72 g/mol, XLogP of 3.17, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloro-4-nitrophenyl)-3-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]urea is sourced from PubChem (CID 87044623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).