ethyl (E)-pent-2-enimidate

C7H13NO — CID 55267720

IUPACethyl (E)-pent-2-enimidate
SMILES[H]/N=C(/C=C/CC)OCC
InChIInChI=1S/C7H13NO/c1-3-5-6-7(8)9-4-2/h5-6,8H,3-4H2,1-2H3/b6-5+,8-7-
InChIKeyBMEIKTYXHCTZGH-MDAAKZFYSA-N
MW127.19 g/mol
LogP1.97
Rot. Bonds3

About ethyl (E)-pent-2-enimidate

ethyl (E)-pent-2-enimidate (PubChem CID 55267720) has the molecular formula C7H13NO and a molecular weight of 127.19 g/mol. Its IUPAC name is ethyl (E)-pent-2-enimidate.

Molecular Properties

Compound Nameethyl (E)-pent-2-enimidate
PubChem CID55267720
Molecular FormulaC7H13NO
Molecular Weight127.19 g/mol
Exact Mass127.10
IUPAC Nameethyl (E)-pent-2-enimidate
SMILES[H]/N=C(/C=C/CC)OCC
InChIInChI=1S/C7H13NO/c1-3-5-6-7(8)9-4-2/h5-6,8H,3-4H2,1-2H3/b6-5+,8-7-
InChIKeyBMEIKTYXHCTZGH-MDAAKZFYSA-N
XLogP1.97
TPSA33.08 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500127.19
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

pent-2-enimidamide
CID 74821450
ethyl (Z)-pent-2-enoate
CID 11332473
ethyl (E)-3-(4-methoxyphenyl)prop-2-enimidate
CID 13378718
ethyl hepta-2,4-dienoate
CID 54483010
(2Z,4E)-1-iminohepta-2,4-dien-3-amine
CID 155149105
1-iminopent-2-ene-1-sulfinic acid
CID 174795798
ethane;(Z,2E)-2-prop-2-enylidenehex-3-enimidamide
CID 142843946
ethyl (Z)-2-aminobut-2-enimidate
CID 163810259
diethyl (E)-(1,2,3,4-13C4)but-2-enedioate
CID 11298268
(1E,3Z)-1-ethoxy-1-hydroxyhexa-1,3-diene-2-diazonium
CID 10797180
ethane;(3Z,5E)-3-ethoxy-4-methoxyocta-1,3,5-triene
CID 165130327
[(3E,5Z)-4-ethoxyocta-1,3,5-trien-3-yl]boronic acid
CID 143426853

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-pent-2-enimidate?
The IUPAC name of ethyl (E)-pent-2-enimidate (CID 55267720) is ethyl (E)-pent-2-enimidate.
What is the SMILES notation for ethyl (E)-pent-2-enimidate?
The canonical SMILES for ethyl (E)-pent-2-enimidate is [H]/N=C(/C=C/CC)OCC.
What is the InChIKey of ethyl (E)-pent-2-enimidate?
The InChIKey is BMEIKTYXHCTZGH-MDAAKZFYSA-N. The full InChI is InChI=1S/C7H13NO/c1-3-5-6-7(8)9-4-2/h5-6,8H,3-4H2,1-2H3/b6-5+,8-7-.
What are the key properties of ethyl (E)-pent-2-enimidate?
ethyl (E)-pent-2-enimidate has a molecular weight of 127.19 g/mol, XLogP of 1.97, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-pent-2-enimidate is sourced from PubChem (CID 55267720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).