(2-methylphenyl) (E)-N-ethenyl-2-formylbut-2-enimidate

C14H15NO2 — CID 146516020

IUPAC(2-methylphenyl) (E)-N-ethenyl-2-formylbut-2-enimidate
SMILESC=C/N=C(Oc1ccccc1C)\C(C=O)=C/C
InChIInChI=1S/C14H15NO2/c1-4-12(10-16)14(15-5-2)17-13-9-7-6-8-11(13)3/h4-10H,2H2,1,3H3/b12-4-,15-14+
InChIKeyJILNYKCZLPHKBQ-IXVXFQKESA-N
MW229.28 g/mol
LogP3.06
Rot. Bonds4

About (2-methylphenyl) (E)-N-ethenyl-2-formylbut-2-enimidate

(2-methylphenyl) (E)-N-ethenyl-2-formylbut-2-enimidate (PubChem CID 146516020) has the molecular formula C14H15NO2 and a molecular weight of 229.28 g/mol. Its IUPAC name is (2-methylphenyl) (E)-N-ethenyl-2-formylbut-2-enimidate.

Molecular Properties

Compound Name(2-methylphenyl) (E)-N-ethenyl-2-formylbut-2-enimidate
PubChem CID146516020
Molecular FormulaC14H15NO2
Molecular Weight229.28 g/mol
Exact Mass229.11
IUPAC Name(2-methylphenyl) (E)-N-ethenyl-2-formylbut-2-enimidate
SMILESC=C/N=C(Oc1ccccc1C)\C(C=O)=C/C
InChIInChI=1S/C14H15NO2/c1-4-12(10-16)14(15-5-2)17-13-9-7-6-8-11(13)3/h4-10H,2H2,1,3H3/b12-4-,15-14+
InChIKeyJILNYKCZLPHKBQ-IXVXFQKESA-N
XLogP3.06
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.28
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

1-[(E)-but-2-en-2-yl]oxy-2-methylbenzene
CID 23533291
1-buta-1,3-dien-2-yloxy-2-methylbenzene
CID 123651418
(2-methylphenyl) 4-ethenylbenzoate
CID 101047505
(2-methylphenyl) 2-aminoprop-2-enoate
CID 174884236
methyl 2-(2-methylphenoxy)but-2-enoate
CID 57165556
(2-methylphenyl) 2-methanethioylprop-2-enoate
CID 54230018
phenyl N-ethenyl-2-methylidene-3-oxobutanimidate
CID 143860772
(2-methylphenyl) 3-methoxyprop-2-enoate
CID 57171911
4-O-(2-methylphenyl) 1-O-pentyl (E)-but-2-enedioate
CID 91725252
(2-methylphenyl) N-[(1E)-2-hydrazinyl-3-methylbuta-1,3-dienyl]ethanimidate
CID 134448599
1-O-ethyl 2-O-(2-methylphenyl) oxalate
CID 6422111
methyl-(2-methylphenoxy)phosphinic acid
CID 13143305

Frequently Asked Questions

What is the IUPAC name of (2-methylphenyl) (E)-N-ethenyl-2-formylbut-2-enimidate?
The IUPAC name of (2-methylphenyl) (E)-N-ethenyl-2-formylbut-2-enimidate (CID 146516020) is (2-methylphenyl) (E)-N-ethenyl-2-formylbut-2-enimidate.
What is the SMILES notation for (2-methylphenyl) (E)-N-ethenyl-2-formylbut-2-enimidate?
The canonical SMILES for (2-methylphenyl) (E)-N-ethenyl-2-formylbut-2-enimidate is C=C/N=C(Oc1ccccc1C)\C(C=O)=C/C.
What is the InChIKey of (2-methylphenyl) (E)-N-ethenyl-2-formylbut-2-enimidate?
The InChIKey is JILNYKCZLPHKBQ-IXVXFQKESA-N. The full InChI is InChI=1S/C14H15NO2/c1-4-12(10-16)14(15-5-2)17-13-9-7-6-8-11(13)3/h4-10H,2H2,1,3H3/b12-4-,15-14+.
What are the key properties of (2-methylphenyl) (E)-N-ethenyl-2-formylbut-2-enimidate?
(2-methylphenyl) (E)-N-ethenyl-2-formylbut-2-enimidate has a molecular weight of 229.28 g/mol, XLogP of 3.06, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methylphenyl) (E)-N-ethenyl-2-formylbut-2-enimidate is sourced from PubChem (CID 146516020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).