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

C15H17ClN4O4 — CID 75398051

IUPAC1-(2-chloro-5-nitrophenyl)-3-[1-(3,5-dimethyl-1,2-oxazol-4-yl)propan-2-yl]urea
SMILESCc1noc(C)c1CC(C)NC(=O)Nc1cc([N+](=O)[O-])ccc1Cl
InChIInChI=1S/C15H17ClN4O4/c1-8(6-12-9(2)19-24-10(12)3)17-15(21)18-14-7-11(20(22)23)4-5-13(14)16/h4-5,7-8H,6H2,1-3H3,(H2,17,18,21)
InChIKeyMWCFUHZEZNAZIX-UHFFFAOYSA-N
MW352.78 g/mol
LogP3.61
Rot. Bonds5

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

1-(2-chloro-5-nitrophenyl)-3-[1-(3,5-dimethyl-1,2-oxazol-4-yl)propan-2-yl]urea (PubChem CID 75398051) has the molecular formula C15H17ClN4O4 and a molecular weight of 352.78 g/mol. Its IUPAC name is 1-(2-chloro-5-nitrophenyl)-3-[1-(3,5-dimethyl-1,2-oxazol-4-yl)propan-2-yl]urea.

Molecular Properties

Compound Name1-(2-chloro-5-nitrophenyl)-3-[1-(3,5-dimethyl-1,2-oxazol-4-yl)propan-2-yl]urea
PubChem CID75398051
Molecular FormulaC15H17ClN4O4
Molecular Weight352.78 g/mol
Exact Mass352.09
IUPAC Name1-(2-chloro-5-nitrophenyl)-3-[1-(3,5-dimethyl-1,2-oxazol-4-yl)propan-2-yl]urea
SMILESCc1noc(C)c1CC(C)NC(=O)Nc1cc([N+](=O)[O-])ccc1Cl
InChIInChI=1S/C15H17ClN4O4/c1-8(6-12-9(2)19-24-10(12)3)17-15(21)18-14-7-11(20(22)23)4-5-13(14)16/h4-5,7-8H,6H2,1-3H3,(H2,17,18,21)
InChIKeyMWCFUHZEZNAZIX-UHFFFAOYSA-N
XLogP3.61
TPSA110.30 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.78
LogP ≤ 53.61
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

1-(5-chloro-8-methylquinolin-2-yl)-3-[1-(3,5-dimethyl-1,2-oxazol-4-yl)propan-2-yl]urea
CID 86814785
(2R)-2-amino-N-(2-chloro-5-nitrophenyl)propanamide
CID 78972381
2-[(2-chloro-5-nitrophenyl)carbamoylamino]-3-methoxypropanoic acid
CID 81086250
(2S)-2-[(2-chloro-5-nitrophenyl)carbamoylamino]pentanoic acid
CID 107566662
2,4-dichloro-N-[1-(3,5-dimethyl-1,2-oxazol-4-yl)propan-2-yl]-6-hydroxybenzamide
CID 71860642
N-(2-chloro-5-nitrophenyl)propanamide
CID 4280315
1-(2-chloro-5-nitrophenyl)-3-[1-(4-chlorophenoxy)ethyl]urea
CID 108879808
1-[1-(3,5-dimethyl-1,2-oxazol-4-yl)propan-2-yl]-3-(2-oxo-3H-1,3-benzoxazol-7-yl)urea
CID 126814377
3-(4-chloro-3,5-dimethylpyrazol-1-yl)-N-(2-chloro-5-nitrophenyl)-2-methylpropanamide
CID 19568568
1-(2,5-dichlorophenyl)-3-(2-methyl-5-nitrophenyl)urea
CID 5122789
ethyl N-(2-chloro-5-nitrophenyl)carbamate
CID 766427
1-[(2R)-1-(3,5-dimethyl-1,2-oxazol-4-yl)propan-2-yl]-3-(4-ethynyl-2,6-difluorophenyl)urea
CID 97328707

Frequently Asked Questions

What is the IUPAC name of 1-(2-chloro-5-nitrophenyl)-3-[1-(3,5-dimethyl-1,2-oxazol-4-yl)propan-2-yl]urea?
The IUPAC name of 1-(2-chloro-5-nitrophenyl)-3-[1-(3,5-dimethyl-1,2-oxazol-4-yl)propan-2-yl]urea (CID 75398051) is 1-(2-chloro-5-nitrophenyl)-3-[1-(3,5-dimethyl-1,2-oxazol-4-yl)propan-2-yl]urea.
What is the SMILES notation for 1-(2-chloro-5-nitrophenyl)-3-[1-(3,5-dimethyl-1,2-oxazol-4-yl)propan-2-yl]urea?
The canonical SMILES for 1-(2-chloro-5-nitrophenyl)-3-[1-(3,5-dimethyl-1,2-oxazol-4-yl)propan-2-yl]urea is Cc1noc(C)c1CC(C)NC(=O)Nc1cc([N+](=O)[O-])ccc1Cl.
What is the InChIKey of 1-(2-chloro-5-nitrophenyl)-3-[1-(3,5-dimethyl-1,2-oxazol-4-yl)propan-2-yl]urea?
The InChIKey is MWCFUHZEZNAZIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17ClN4O4/c1-8(6-12-9(2)19-24-10(12)3)17-15(21)18-14-7-11(20(22)23)4-5-13(14)16/h4-5,7-8H,6H2,1-3H3,(H2,17,18,21).
What are the key properties of 1-(2-chloro-5-nitrophenyl)-3-[1-(3,5-dimethyl-1,2-oxazol-4-yl)propan-2-yl]urea?
1-(2-chloro-5-nitrophenyl)-3-[1-(3,5-dimethyl-1,2-oxazol-4-yl)propan-2-yl]urea has a molecular weight of 352.78 g/mol, XLogP of 3.61, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloro-5-nitrophenyl)-3-[1-(3,5-dimethyl-1,2-oxazol-4-yl)propan-2-yl]urea is sourced from PubChem (CID 75398051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).