1-(2,5-dimethyl-4-nitrophenyl)-3-(oxolan-3-yl)urea

C13H17N3O4 — CID 103145299

IUPAC1-(2,5-dimethyl-4-nitrophenyl)-3-(oxolan-3-yl)urea
SMILESCc1cc([N+](=O)[O-])c(C)cc1NC(=O)NC1CCOC1
InChIInChI=1S/C13H17N3O4/c1-8-6-12(16(18)19)9(2)5-11(8)15-13(17)14-10-3-4-20-7-10/h5-6,10H,3-4,7H2,1-2H3,(H2,14,15,17)
InChIKeySXIYSUDXIKANBC-UHFFFAOYSA-N
MW279.30 g/mol
LogP2.12
Rot. Bonds3

About 1-(2,5-dimethyl-4-nitrophenyl)-3-(oxolan-3-yl)urea

1-(2,5-dimethyl-4-nitrophenyl)-3-(oxolan-3-yl)urea (PubChem CID 103145299) has the molecular formula C13H17N3O4 and a molecular weight of 279.30 g/mol. Its IUPAC name is 1-(2,5-dimethyl-4-nitrophenyl)-3-(oxolan-3-yl)urea.

Molecular Properties

Compound Name1-(2,5-dimethyl-4-nitrophenyl)-3-(oxolan-3-yl)urea
PubChem CID103145299
Molecular FormulaC13H17N3O4
Molecular Weight279.30 g/mol
Exact Mass279.12
IUPAC Name1-(2,5-dimethyl-4-nitrophenyl)-3-(oxolan-3-yl)urea
SMILESCc1cc([N+](=O)[O-])c(C)cc1NC(=O)NC1CCOC1
InChIInChI=1S/C13H17N3O4/c1-8-6-12(16(18)19)9(2)5-11(8)15-13(17)14-10-3-4-20-7-10/h5-6,10H,3-4,7H2,1-2H3,(H2,14,15,17)
InChIKeySXIYSUDXIKANBC-UHFFFAOYSA-N
XLogP2.12
TPSA93.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.30
LogP ≤ 52.12
H-Bond Donors ≤ 52
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-methoxy-4-nitrophenyl)-3-(oxolan-3-yl)urea
CID 116655695
3-(2,4-dimethyl-5-nitrophenyl)-1-methyl-1-(oxolan-3-yl)urea
CID 86794422
1-(2,3-dimethylphenyl)-3-(oxolan-3-yl)urea
CID 115758902
2-(cyclopentylamino)-N-(2,5-dimethyl-4-nitrophenyl)acetamide
CID 103145357
3-(cyclopropylamino)-N-(2,5-dimethyl-4-nitrophenyl)propanamide
CID 103145444
1-(3-fluoro-2-methylphenyl)-3-(oxolan-3-yl)urea
CID 113322039
1-(3-chloro-2-methylphenyl)-3-(oxolan-3-yl)urea
CID 115758945
4-amino-N-(2,5-dimethyl-4-nitrophenyl)cyclohexane-1-carboxamide
CID 103145443
(2S)-2-[(2,5-dimethyl-4-nitrophenyl)carbamoylamino]propanoic acid
CID 103145571
1-[4-[(2R)-butan-2-yl]sulfanyl-2-methylphenyl]-3-[(3S)-oxolan-3-yl]urea
CID 97095767
N-(2,5-dimethyl-4-nitrophenyl)pyrrolidine-3-carboxamide
CID 103145465
2-(cyclopropylamino)-N-(2,4-dimethyl-5-nitrophenyl)acetamide
CID 115572270

Frequently Asked Questions

What is the IUPAC name of 1-(2,5-dimethyl-4-nitrophenyl)-3-(oxolan-3-yl)urea?
The IUPAC name of 1-(2,5-dimethyl-4-nitrophenyl)-3-(oxolan-3-yl)urea (CID 103145299) is 1-(2,5-dimethyl-4-nitrophenyl)-3-(oxolan-3-yl)urea.
What is the SMILES notation for 1-(2,5-dimethyl-4-nitrophenyl)-3-(oxolan-3-yl)urea?
The canonical SMILES for 1-(2,5-dimethyl-4-nitrophenyl)-3-(oxolan-3-yl)urea is Cc1cc([N+](=O)[O-])c(C)cc1NC(=O)NC1CCOC1.
What is the InChIKey of 1-(2,5-dimethyl-4-nitrophenyl)-3-(oxolan-3-yl)urea?
The InChIKey is SXIYSUDXIKANBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O4/c1-8-6-12(16(18)19)9(2)5-11(8)15-13(17)14-10-3-4-20-7-10/h5-6,10H,3-4,7H2,1-2H3,(H2,14,15,17).
What are the key properties of 1-(2,5-dimethyl-4-nitrophenyl)-3-(oxolan-3-yl)urea?
1-(2,5-dimethyl-4-nitrophenyl)-3-(oxolan-3-yl)urea has a molecular weight of 279.30 g/mol, XLogP of 2.12, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,5-dimethyl-4-nitrophenyl)-3-(oxolan-3-yl)urea is sourced from PubChem (CID 103145299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).