[(E)-but-2-enyl] N-(1-phenylpyridazin-4-ylidene)carbamate

C15H15N3O2 — CID 70392936

IUPAC[(E)-but-2-enyl] N-(1-phenylpyridazin-4-ylidene)carbamate
SMILESC/C=C/COC(=O)N=c1ccn(-c2ccccc2)nc1
InChIInChI=1S/C15H15N3O2/c1-2-3-11-20-15(19)17-13-9-10-18(16-12-13)14-7-5-4-6-8-14/h2-10,12H,11H2,1H3/b3-2+,17-13?
InChIKeyXRMQQQVGBPYWDI-AIEFOLMRSA-N
MW269.30 g/mol
LogP2.49
Rot. Bonds3

About [(E)-but-2-enyl] N-(1-phenylpyridazin-4-ylidene)carbamate

[(E)-but-2-enyl] N-(1-phenylpyridazin-4-ylidene)carbamate (PubChem CID 70392936) has the molecular formula C15H15N3O2 and a molecular weight of 269.30 g/mol. Its IUPAC name is [(E)-but-2-enyl] N-(1-phenylpyridazin-4-ylidene)carbamate.

Molecular Properties

Compound Name[(E)-but-2-enyl] N-(1-phenylpyridazin-4-ylidene)carbamate
PubChem CID70392936
Molecular FormulaC15H15N3O2
Molecular Weight269.30 g/mol
Exact Mass269.12
IUPAC Name[(E)-but-2-enyl] N-(1-phenylpyridazin-4-ylidene)carbamate
SMILESC/C=C/COC(=O)N=c1ccn(-c2ccccc2)nc1
InChIInChI=1S/C15H15N3O2/c1-2-3-11-20-15(19)17-13-9-10-18(16-12-13)14-7-5-4-6-8-14/h2-10,12H,11H2,1H3/b3-2+,17-13?
InChIKeyXRMQQQVGBPYWDI-AIEFOLMRSA-N
XLogP2.49
TPSA56.48 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.30
LogP ≤ 52.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(E)-but-2-enyl] N-(1-phenylpyridazin-4-ylidene)carbamate?
The IUPAC name of [(E)-but-2-enyl] N-(1-phenylpyridazin-4-ylidene)carbamate (CID 70392936) is [(E)-but-2-enyl] N-(1-phenylpyridazin-4-ylidene)carbamate.
What is the SMILES notation for [(E)-but-2-enyl] N-(1-phenylpyridazin-4-ylidene)carbamate?
The canonical SMILES for [(E)-but-2-enyl] N-(1-phenylpyridazin-4-ylidene)carbamate is C/C=C/COC(=O)N=c1ccn(-c2ccccc2)nc1.
What is the InChIKey of [(E)-but-2-enyl] N-(1-phenylpyridazin-4-ylidene)carbamate?
The InChIKey is XRMQQQVGBPYWDI-AIEFOLMRSA-N. The full InChI is InChI=1S/C15H15N3O2/c1-2-3-11-20-15(19)17-13-9-10-18(16-12-13)14-7-5-4-6-8-14/h2-10,12H,11H2,1H3/b3-2+,17-13?.
What are the key properties of [(E)-but-2-enyl] N-(1-phenylpyridazin-4-ylidene)carbamate?
[(E)-but-2-enyl] N-(1-phenylpyridazin-4-ylidene)carbamate has a molecular weight of 269.30 g/mol, XLogP of 2.49, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-but-2-enyl] N-(1-phenylpyridazin-4-ylidene)carbamate is sourced from PubChem (CID 70392936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).