1-ethyl-3-(2-hydroxy-5-nitrophenyl)-1-methylurea

C10H13N3O4 — CID 107745893

IUPAC1-ethyl-3-(2-hydroxy-5-nitrophenyl)-1-methylurea
SMILESCCN(C)C(=O)Nc1cc([N+](=O)[O-])ccc1O
InChIInChI=1S/C10H13N3O4/c1-3-12(2)10(15)11-8-6-7(13(16)17)4-5-9(8)14/h4-6,14H,3H2,1-2H3,(H,11,15)
InChIKeyRKPWPKCNJGSUQW-UHFFFAOYSA-N
MW239.23 g/mol
LogP1.78
Rot. Bonds3

About 1-ethyl-3-(2-hydroxy-5-nitrophenyl)-1-methylurea

1-ethyl-3-(2-hydroxy-5-nitrophenyl)-1-methylurea (PubChem CID 107745893) has the molecular formula C10H13N3O4 and a molecular weight of 239.23 g/mol. Its IUPAC name is 1-ethyl-3-(2-hydroxy-5-nitrophenyl)-1-methylurea.

Molecular Properties

Compound Name1-ethyl-3-(2-hydroxy-5-nitrophenyl)-1-methylurea
PubChem CID107745893
Molecular FormulaC10H13N3O4
Molecular Weight239.23 g/mol
Exact Mass239.09
IUPAC Name1-ethyl-3-(2-hydroxy-5-nitrophenyl)-1-methylurea
SMILESCCN(C)C(=O)Nc1cc([N+](=O)[O-])ccc1O
InChIInChI=1S/C10H13N3O4/c1-3-12(2)10(15)11-8-6-7(13(16)17)4-5-9(8)14/h4-6,14H,3H2,1-2H3,(H,11,15)
InChIKeyRKPWPKCNJGSUQW-UHFFFAOYSA-N
XLogP1.78
TPSA95.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.23
LogP ≤ 51.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-ethyl-1-methyl-3-(2-methyl-5-nitrophenyl)urea
CID 113229838
2-amino-2-ethyl-N-(2-hydroxy-5-nitrophenyl)butanamide
CID 107744593
2-bromo-N-(2-hydroxy-5-nitrophenyl)butanamide
CID 56766376
2-bromo-N-(2-hydroxy-5-nitrophenyl)acetamide
CID 4089912
N-(2-hydroxy-5-nitrophenyl)-2,2,3,3-tetramethylcyclopropane-1-carboxamide
CID 5069648
3-(2-chloro-5-nitrophenyl)-1,1-diethylurea
CID 17257251
3-amino-N-(2-hydroxy-5-nitrophenyl)propanamide
CID 107744574
ethyl 4-[(2-hydroxy-5-nitrophenyl)carbamothioylamino]-4-oxobut-2-enoate
CID 3510343
N-(2-hydroxy-5-nitrophenyl)-2-(3-methylphenyl)acetamide
CID 103863285
3-[(2-bromo-4-nitrophenyl)carbamoyl-methylamino]propanoic acid
CID 107810910
3-(4-cyano-2-nitrophenyl)-1-ethyl-1-methylurea
CID 116656212
N-(2-hydroxy-5-nitrophenyl)-3-(4-methylphenyl)propanamide
CID 17342552

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-(2-hydroxy-5-nitrophenyl)-1-methylurea?
The IUPAC name of 1-ethyl-3-(2-hydroxy-5-nitrophenyl)-1-methylurea (CID 107745893) is 1-ethyl-3-(2-hydroxy-5-nitrophenyl)-1-methylurea.
What is the SMILES notation for 1-ethyl-3-(2-hydroxy-5-nitrophenyl)-1-methylurea?
The canonical SMILES for 1-ethyl-3-(2-hydroxy-5-nitrophenyl)-1-methylurea is CCN(C)C(=O)Nc1cc([N+](=O)[O-])ccc1O.
What is the InChIKey of 1-ethyl-3-(2-hydroxy-5-nitrophenyl)-1-methylurea?
The InChIKey is RKPWPKCNJGSUQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13N3O4/c1-3-12(2)10(15)11-8-6-7(13(16)17)4-5-9(8)14/h4-6,14H,3H2,1-2H3,(H,11,15).
What are the key properties of 1-ethyl-3-(2-hydroxy-5-nitrophenyl)-1-methylurea?
1-ethyl-3-(2-hydroxy-5-nitrophenyl)-1-methylurea has a molecular weight of 239.23 g/mol, XLogP of 1.78, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-(2-hydroxy-5-nitrophenyl)-1-methylurea is sourced from PubChem (CID 107745893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).