1-[(E)-2-cyclopropylethenyl]-3-(4-nitrophenyl)urea

C12H13N3O3 — CID 108915764

IUPAC1-[(E)-2-cyclopropylethenyl]-3-(4-nitrophenyl)urea
SMILESO=C(N/C=C/C1CC1)Nc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C12H13N3O3/c16-12(13-8-7-9-1-2-9)14-10-3-5-11(6-4-10)15(17)18/h3-9H,1-2H2,(H2,13,14,16)/b8-7+
InChIKeyGPGPZXPXIMQSGE-BQYQJAHWSA-N
MW247.25 g/mol
LogP2.64
Rot. Bonds4

About 1-[(E)-2-cyclopropylethenyl]-3-(4-nitrophenyl)urea

1-[(E)-2-cyclopropylethenyl]-3-(4-nitrophenyl)urea (PubChem CID 108915764) has the molecular formula C12H13N3O3 and a molecular weight of 247.25 g/mol. Its IUPAC name is 1-[(E)-2-cyclopropylethenyl]-3-(4-nitrophenyl)urea.

Molecular Properties

Compound Name1-[(E)-2-cyclopropylethenyl]-3-(4-nitrophenyl)urea
PubChem CID108915764
Molecular FormulaC12H13N3O3
Molecular Weight247.25 g/mol
Exact Mass247.10
IUPAC Name1-[(E)-2-cyclopropylethenyl]-3-(4-nitrophenyl)urea
SMILESO=C(N/C=C/C1CC1)Nc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C12H13N3O3/c16-12(13-8-7-9-1-2-9)14-10-3-5-11(6-4-10)15(17)18/h3-9H,1-2H2,(H2,13,14,16)/b8-7+
InChIKeyGPGPZXPXIMQSGE-BQYQJAHWSA-N
XLogP2.64
TPSA84.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.25
LogP ≤ 52.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

4-[[(E)-2-cyclopentylethenyl]carbamoylamino]benzenesulfonic acid
CID 108911625
1-[(E)-2-cyclohexylethenyl]-3-(4-methylphenyl)urea
CID 108911993
1-(4-nitrophenyl)-3-(oxetan-3-yl)urea
CID 113415274
1-(4-nitrophenyl)-3-(4-oxocyclohexyl)urea
CID 43652930
1-(cyclopentylmethyl)-3-(4-nitrophenyl)urea
CID 46494092
1-[(E)-2-(3-chlorophenyl)ethenyl]-3-(4-nitrophenyl)urea
CID 108906521
1-(4-nitrophenyl)-3-[(3S)-pyrrolidin-3-yl]urea
CID 79685398
1-(dicyclohexylmethyl)-3-(4-nitrophenyl)urea
CID 67647172
1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-3-(4-nitrophenyl)urea
CID 39388369
1-(3-methylcyclopentyl)-3-(4-nitrophenyl)urea
CID 114552539
1-(4-cyanophenyl)-3-(4-nitrophenyl)urea
CID 43386590
1-[(E)-2-cyclopropylethenyl]-3-(1H-indazol-6-yl)urea
CID 108915904

Frequently Asked Questions

What is the IUPAC name of 1-[(E)-2-cyclopropylethenyl]-3-(4-nitrophenyl)urea?
The IUPAC name of 1-[(E)-2-cyclopropylethenyl]-3-(4-nitrophenyl)urea (CID 108915764) is 1-[(E)-2-cyclopropylethenyl]-3-(4-nitrophenyl)urea.
What is the SMILES notation for 1-[(E)-2-cyclopropylethenyl]-3-(4-nitrophenyl)urea?
The canonical SMILES for 1-[(E)-2-cyclopropylethenyl]-3-(4-nitrophenyl)urea is O=C(N/C=C/C1CC1)Nc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 1-[(E)-2-cyclopropylethenyl]-3-(4-nitrophenyl)urea?
The InChIKey is GPGPZXPXIMQSGE-BQYQJAHWSA-N. The full InChI is InChI=1S/C12H13N3O3/c16-12(13-8-7-9-1-2-9)14-10-3-5-11(6-4-10)15(17)18/h3-9H,1-2H2,(H2,13,14,16)/b8-7+.
What are the key properties of 1-[(E)-2-cyclopropylethenyl]-3-(4-nitrophenyl)urea?
1-[(E)-2-cyclopropylethenyl]-3-(4-nitrophenyl)urea has a molecular weight of 247.25 g/mol, XLogP of 2.64, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-2-cyclopropylethenyl]-3-(4-nitrophenyl)urea is sourced from PubChem (CID 108915764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).