1-[2-(difluoromethoxy)-4-methylphenyl]-3-(3-nitrophenyl)urea

C15H13F2N3O4 — CID 971966

IUPAC1-[2-(difluoromethoxy)-4-methylphenyl]-3-(3-nitrophenyl)urea
SMILESCc1ccc(NC(=O)Nc2cccc([N+](=O)[O-])c2)c(OC(F)F)c1
InChIInChI=1S/C15H13F2N3O4/c1-9-5-6-12(13(7-9)24-14(16)17)19-15(21)18-10-3-2-4-11(8-10)20(22)23/h2-8,14H,1H3,(H2,18,19,21)
InChIKeyOEWVWBJPXLTPGJ-UHFFFAOYSA-N
MW337.28 g/mol
LogP4.15
Rot. Bonds5

About 1-[2-(difluoromethoxy)-4-methylphenyl]-3-(3-nitrophenyl)urea

1-[2-(difluoromethoxy)-4-methylphenyl]-3-(3-nitrophenyl)urea (PubChem CID 971966) has the molecular formula C15H13F2N3O4 and a molecular weight of 337.28 g/mol. Its IUPAC name is 1-[2-(difluoromethoxy)-4-methylphenyl]-3-(3-nitrophenyl)urea.

Molecular Properties

Compound Name1-[2-(difluoromethoxy)-4-methylphenyl]-3-(3-nitrophenyl)urea
PubChem CID971966
Molecular FormulaC15H13F2N3O4
Molecular Weight337.28 g/mol
Exact Mass337.09
IUPAC Name1-[2-(difluoromethoxy)-4-methylphenyl]-3-(3-nitrophenyl)urea
SMILESCc1ccc(NC(=O)Nc2cccc([N+](=O)[O-])c2)c(OC(F)F)c1
InChIInChI=1S/C15H13F2N3O4/c1-9-5-6-12(13(7-9)24-14(16)17)19-15(21)18-10-3-2-4-11(8-10)20(22)23/h2-8,14H,1H3,(H2,18,19,21)
InChIKeyOEWVWBJPXLTPGJ-UHFFFAOYSA-N
XLogP4.15
TPSA93.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.28
LogP ≤ 54.15
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-[4-(difluoromethoxy)-2-methylphenyl]-3-(4-nitrophenyl)urea
CID 2957053
1-(5-methyl-2-pyridinyl)-3-(3-nitrophenyl)urea
CID 971660
1-methoxy-3-(3-nitrophenyl)urea
CID 41474055
1-(4-bromo-2-chlorophenyl)-3-[2-(difluoromethoxy)-4-methylphenyl]urea
CID 1296841
1-(3-hydroxyphenyl)-3-(3-nitrophenyl)urea
CID 28540569
ethyl 2-[(3-nitrophenyl)carbamoylamino]benzoate
CID 127563201
(E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]-N-(3-nitrophenyl)prop-2-enamide
CID 26561960
(2R)-N-(2,5-dimethylphenyl)-2-(3-nitroanilino)propanamide
CID 9274186
N-[2-(difluoromethoxy)-4-methylphenyl]-2-(5-methyl-3-nitropyrazol-1-yl)butanamide
CID 19553510
1-(6-methyl-1,3-benzothiazol-2-yl)-3-(3-nitrophenyl)urea
CID 24970910
ethane;N-(3-nitrophenyl)acetamide
CID 90876834
1-(3-nitrophenyl)-3-(trifluoromethyl)urea
CID 108865882

Frequently Asked Questions

What is the IUPAC name of 1-[2-(difluoromethoxy)-4-methylphenyl]-3-(3-nitrophenyl)urea?
The IUPAC name of 1-[2-(difluoromethoxy)-4-methylphenyl]-3-(3-nitrophenyl)urea (CID 971966) is 1-[2-(difluoromethoxy)-4-methylphenyl]-3-(3-nitrophenyl)urea.
What is the SMILES notation for 1-[2-(difluoromethoxy)-4-methylphenyl]-3-(3-nitrophenyl)urea?
The canonical SMILES for 1-[2-(difluoromethoxy)-4-methylphenyl]-3-(3-nitrophenyl)urea is Cc1ccc(NC(=O)Nc2cccc([N+](=O)[O-])c2)c(OC(F)F)c1.
What is the InChIKey of 1-[2-(difluoromethoxy)-4-methylphenyl]-3-(3-nitrophenyl)urea?
The InChIKey is OEWVWBJPXLTPGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13F2N3O4/c1-9-5-6-12(13(7-9)24-14(16)17)19-15(21)18-10-3-2-4-11(8-10)20(22)23/h2-8,14H,1H3,(H2,18,19,21).
What are the key properties of 1-[2-(difluoromethoxy)-4-methylphenyl]-3-(3-nitrophenyl)urea?
1-[2-(difluoromethoxy)-4-methylphenyl]-3-(3-nitrophenyl)urea has a molecular weight of 337.28 g/mol, XLogP of 4.15, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(difluoromethoxy)-4-methylphenyl]-3-(3-nitrophenyl)urea is sourced from PubChem (CID 971966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).