3-(4-oxobut-1-enyl)benzenecarboximidamide

C11H12N2O — CID 170481809

IUPAC3-(4-oxobut-1-enyl)benzenecarboximidamide
SMILES[H]/N=C(\N)c1cccc(C=CCC=O)c1
InChIInChI=1S/C11H12N2O/c12-11(13)10-6-3-5-9(8-10)4-1-2-7-14/h1,3-8H,2H2,(H3,12,13)
InChIKeyDZKRUHWNLFJFCU-UHFFFAOYSA-N
MW188.23 g/mol
LogP1.57
Rot. Bonds4

About 3-(4-oxobut-1-enyl)benzenecarboximidamide

3-(4-oxobut-1-enyl)benzenecarboximidamide (PubChem CID 170481809) has the molecular formula C11H12N2O and a molecular weight of 188.23 g/mol. Its IUPAC name is 3-(4-oxobut-1-enyl)benzenecarboximidamide.

Molecular Properties

Compound Name3-(4-oxobut-1-enyl)benzenecarboximidamide
PubChem CID170481809
Molecular FormulaC11H12N2O
Molecular Weight188.23 g/mol
Exact Mass188.09
IUPAC Name3-(4-oxobut-1-enyl)benzenecarboximidamide
SMILES[H]/N=C(\N)c1cccc(C=CCC=O)c1
InChIInChI=1S/C11H12N2O/c12-11(13)10-6-3-5-9(8-10)4-1-2-7-14/h1,3-8H,2H2,(H3,12,13)
InChIKeyDZKRUHWNLFJFCU-UHFFFAOYSA-N
XLogP1.57
TPSA66.94 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.23
LogP ≤ 51.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

4-(3-carbamimidoylphenyl)but-3-enoic acid
CID 170483511
3-[(Z)-3-(3-carbamimidoylphenyl)prop-2-enyl]benzenecarboximidamide
CID 70416553
(E)-3-(3-carbamimidoylphenyl)prop-2-enoic acid
CID 119091443
3-[2-(3-bromophenyl)ethenyl]benzenecarboximidamide
CID 141318088
2-[2-[3-(3-carbamimidoylphenyl)prop-2-enylamino]phenyl]acetamide
CID 158148399
4-(3-phenylphenyl)but-3-enal
CID 170482618
3-[(E)-[(3E)-3-[(3-carbamimidoylphenyl)methylidene]-2-oxocycloheptylidene]methyl]benzenecarboximidamide
CID 10833102
3-(2-phenylethenylsulfonylmethyl)benzenecarboximidamide
CID 57002364
3-(3-aminoprop-1-enyl)benzamide
CID 169463660
3-(2-phenylethenylsulfonyl)benzenecarboximidamide
CID 57223238
3-sulfanylbenzenecarboximidamide
CID 69159686
4-[3-(sulfanylmethyl)phenyl]but-3-enal
CID 170481387

Frequently Asked Questions

What is the IUPAC name of 3-(4-oxobut-1-enyl)benzenecarboximidamide?
The IUPAC name of 3-(4-oxobut-1-enyl)benzenecarboximidamide (CID 170481809) is 3-(4-oxobut-1-enyl)benzenecarboximidamide.
What is the SMILES notation for 3-(4-oxobut-1-enyl)benzenecarboximidamide?
The canonical SMILES for 3-(4-oxobut-1-enyl)benzenecarboximidamide is [H]/N=C(\N)c1cccc(C=CCC=O)c1.
What is the InChIKey of 3-(4-oxobut-1-enyl)benzenecarboximidamide?
The InChIKey is DZKRUHWNLFJFCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N2O/c12-11(13)10-6-3-5-9(8-10)4-1-2-7-14/h1,3-8H,2H2,(H3,12,13).
What are the key properties of 3-(4-oxobut-1-enyl)benzenecarboximidamide?
3-(4-oxobut-1-enyl)benzenecarboximidamide has a molecular weight of 188.23 g/mol, XLogP of 1.57, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-oxobut-1-enyl)benzenecarboximidamide is sourced from PubChem (CID 170481809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).