1-[(E)-2-cyclopropylethenyl]-3-(2-methoxy-5-nitrophenyl)urea

C13H15N3O4 — CID 108915958

IUPAC1-[(E)-2-cyclopropylethenyl]-3-(2-methoxy-5-nitrophenyl)urea
SMILESCOc1ccc([N+](=O)[O-])cc1NC(=O)N/C=C/C1CC1
InChIInChI=1S/C13H15N3O4/c1-20-12-5-4-10(16(18)19)8-11(12)15-13(17)14-7-6-9-2-3-9/h4-9H,2-3H2,1H3,(H2,14,15,17)/b7-6+
InChIKeyLAGZOGPUVYJJJO-VOTSOKGWSA-N
MW277.28 g/mol
LogP2.65
Rot. Bonds5

About 1-[(E)-2-cyclopropylethenyl]-3-(2-methoxy-5-nitrophenyl)urea

1-[(E)-2-cyclopropylethenyl]-3-(2-methoxy-5-nitrophenyl)urea (PubChem CID 108915958) has the molecular formula C13H15N3O4 and a molecular weight of 277.28 g/mol. Its IUPAC name is 1-[(E)-2-cyclopropylethenyl]-3-(2-methoxy-5-nitrophenyl)urea.

Molecular Properties

Compound Name1-[(E)-2-cyclopropylethenyl]-3-(2-methoxy-5-nitrophenyl)urea
PubChem CID108915958
Molecular FormulaC13H15N3O4
Molecular Weight277.28 g/mol
Exact Mass277.11
IUPAC Name1-[(E)-2-cyclopropylethenyl]-3-(2-methoxy-5-nitrophenyl)urea
SMILESCOc1ccc([N+](=O)[O-])cc1NC(=O)N/C=C/C1CC1
InChIInChI=1S/C13H15N3O4/c1-20-12-5-4-10(16(18)19)8-11(12)15-13(17)14-7-6-9-2-3-9/h4-9H,2-3H2,1H3,(H2,14,15,17)/b7-6+
InChIKeyLAGZOGPUVYJJJO-VOTSOKGWSA-N
XLogP2.65
TPSA93.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.28
LogP ≤ 52.65
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-[(E)-2-cyclopentylethenyl]-3-(2-methoxy-4-nitrophenyl)urea
CID 108911715
1-(2-methoxy-5-nitrophenyl)-3-[(E)-2-phenylethenyl]urea
CID 108903362
1-(2-methoxy-5-nitrophenyl)-3-[(E)-2-(4-methoxyphenyl)ethenyl]urea
CID 108907831
1-[(E)-2-cyclohexylethenyl]-3-(2,5-dimethoxyphenyl)urea
CID 108912082
1-[(E)-2-cyclopropylethenyl]-3-(4-nitrophenyl)urea
CID 108915764
N-(2-methoxy-5-nitrophenyl)cyclohexanecarboxamide
CID 798555
1-ethyl-3-(2-methoxy-5-nitrophenyl)urea
CID 75412823
1-(2-methoxy-4-nitrophenyl)-3-[(E)-2-(2-methoxyphenyl)ethenyl]urea
CID 108903913
[(2R)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] cyclopropanecarboxylate
CID 7863163
1-(2-iodophenyl)-3-(2-methoxy-5-nitrophenyl)urea
CID 108869061
1-(2-methoxy-5-nitrophenyl)-3-(methyl-methylidene-oxo-λ6-sulfanyl)urea
CID 91484411
1-(5-chloro-2-methoxyphenyl)-3-(2-methoxy-4-nitrophenyl)urea
CID 108875488

Frequently Asked Questions

What is the IUPAC name of 1-[(E)-2-cyclopropylethenyl]-3-(2-methoxy-5-nitrophenyl)urea?
The IUPAC name of 1-[(E)-2-cyclopropylethenyl]-3-(2-methoxy-5-nitrophenyl)urea (CID 108915958) is 1-[(E)-2-cyclopropylethenyl]-3-(2-methoxy-5-nitrophenyl)urea.
What is the SMILES notation for 1-[(E)-2-cyclopropylethenyl]-3-(2-methoxy-5-nitrophenyl)urea?
The canonical SMILES for 1-[(E)-2-cyclopropylethenyl]-3-(2-methoxy-5-nitrophenyl)urea is COc1ccc([N+](=O)[O-])cc1NC(=O)N/C=C/C1CC1.
What is the InChIKey of 1-[(E)-2-cyclopropylethenyl]-3-(2-methoxy-5-nitrophenyl)urea?
The InChIKey is LAGZOGPUVYJJJO-VOTSOKGWSA-N. The full InChI is InChI=1S/C13H15N3O4/c1-20-12-5-4-10(16(18)19)8-11(12)15-13(17)14-7-6-9-2-3-9/h4-9H,2-3H2,1H3,(H2,14,15,17)/b7-6+.
What are the key properties of 1-[(E)-2-cyclopropylethenyl]-3-(2-methoxy-5-nitrophenyl)urea?
1-[(E)-2-cyclopropylethenyl]-3-(2-methoxy-5-nitrophenyl)urea has a molecular weight of 277.28 g/mol, XLogP of 2.65, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-2-cyclopropylethenyl]-3-(2-methoxy-5-nitrophenyl)urea is sourced from PubChem (CID 108915958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).