5-[(E)-1-chloroprop-1-enyl]-2-methoxy-4-(methylideneamino)benzamide

C12H13ClN2O2 — CID 138748069

IUPAC5-[(E)-1-chloroprop-1-enyl]-2-methoxy-4-(methylideneamino)benzamide
SMILESC=Nc1cc(OC)c(C(N)=O)cc1/C(Cl)=C\C
InChIInChI=1S/C12H13ClN2O2/c1-4-9(13)7-5-8(12(14)16)11(17-3)6-10(7)15-2/h4-6H,2H2,1,3H3,(H2,14,16)/b9-4+
InChIKeyJBNWTWFGDZIUKE-RUDMXATFSA-N
MW252.70 g/mol
LogP2.73
Rot. Bonds4

About 5-[(E)-1-chloroprop-1-enyl]-2-methoxy-4-(methylideneamino)benzamide

5-[(E)-1-chloroprop-1-enyl]-2-methoxy-4-(methylideneamino)benzamide (PubChem CID 138748069) has the molecular formula C12H13ClN2O2 and a molecular weight of 252.70 g/mol. Its IUPAC name is 5-[(E)-1-chloroprop-1-enyl]-2-methoxy-4-(methylideneamino)benzamide.

Molecular Properties

Compound Name5-[(E)-1-chloroprop-1-enyl]-2-methoxy-4-(methylideneamino)benzamide
PubChem CID138748069
Molecular FormulaC12H13ClN2O2
Molecular Weight252.70 g/mol
Exact Mass252.07
IUPAC Name5-[(E)-1-chloroprop-1-enyl]-2-methoxy-4-(methylideneamino)benzamide
SMILESC=Nc1cc(OC)c(C(N)=O)cc1/C(Cl)=C\C
InChIInChI=1S/C12H13ClN2O2/c1-4-9(13)7-5-8(12(14)16)11(17-3)6-10(7)15-2/h4-6H,2H2,1,3H3,(H2,14,16)/b9-4+
InChIKeyJBNWTWFGDZIUKE-RUDMXATFSA-N
XLogP2.73
TPSA64.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.70
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[(E)-1-chloroprop-1-enyl]-2-methoxy-4-(methylideneamino)benzamide?
The IUPAC name of 5-[(E)-1-chloroprop-1-enyl]-2-methoxy-4-(methylideneamino)benzamide (CID 138748069) is 5-[(E)-1-chloroprop-1-enyl]-2-methoxy-4-(methylideneamino)benzamide.
What is the SMILES notation for 5-[(E)-1-chloroprop-1-enyl]-2-methoxy-4-(methylideneamino)benzamide?
The canonical SMILES for 5-[(E)-1-chloroprop-1-enyl]-2-methoxy-4-(methylideneamino)benzamide is C=Nc1cc(OC)c(C(N)=O)cc1/C(Cl)=C\C.
What is the InChIKey of 5-[(E)-1-chloroprop-1-enyl]-2-methoxy-4-(methylideneamino)benzamide?
The InChIKey is JBNWTWFGDZIUKE-RUDMXATFSA-N. The full InChI is InChI=1S/C12H13ClN2O2/c1-4-9(13)7-5-8(12(14)16)11(17-3)6-10(7)15-2/h4-6H,2H2,1,3H3,(H2,14,16)/b9-4+.
What are the key properties of 5-[(E)-1-chloroprop-1-enyl]-2-methoxy-4-(methylideneamino)benzamide?
5-[(E)-1-chloroprop-1-enyl]-2-methoxy-4-(methylideneamino)benzamide has a molecular weight of 252.70 g/mol, XLogP of 2.73, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(E)-1-chloroprop-1-enyl]-2-methoxy-4-(methylideneamino)benzamide is sourced from PubChem (CID 138748069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).