methyl (E)-3-[bis(prop-2-ynyl)amino]prop-2-enoate

C10H11NO2 — CID 5370662

IUPACmethyl (E)-3-[bis(prop-2-ynyl)amino]prop-2-enoate
SMILESC#CCN(/C=C/C(=O)OC)CC#C
InChIInChI=1S/C10H11NO2/c1-4-7-11(8-5-2)9-6-10(12)13-3/h1-2,6,9H,7-8H2,3H3/b9-6+
InChIKeyDYJLFNQVLAFWNI-RMKNXTFCSA-N
MW177.20 g/mol
LogP0.24
Rot. Bonds4

About methyl (E)-3-[bis(prop-2-ynyl)amino]prop-2-enoate

methyl (E)-3-[bis(prop-2-ynyl)amino]prop-2-enoate (PubChem CID 5370662) has the molecular formula C10H11NO2 and a molecular weight of 177.20 g/mol. Its IUPAC name is methyl (E)-3-[bis(prop-2-ynyl)amino]prop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-[bis(prop-2-ynyl)amino]prop-2-enoate
PubChem CID5370662
Molecular FormulaC10H11NO2
Molecular Weight177.20 g/mol
Exact Mass177.08
IUPAC Namemethyl (E)-3-[bis(prop-2-ynyl)amino]prop-2-enoate
SMILESC#CCN(/C=C/C(=O)OC)CC#C
InChIInChI=1S/C10H11NO2/c1-4-7-11(8-5-2)9-6-10(12)13-3/h1-2,6,9H,7-8H2,3H3/b9-6+
InChIKeyDYJLFNQVLAFWNI-RMKNXTFCSA-N
XLogP0.24
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.20
LogP ≤ 50.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (E)-3-[bis(prop-2-ynyl)amino]prop-2-enoate?
The IUPAC name of methyl (E)-3-[bis(prop-2-ynyl)amino]prop-2-enoate (CID 5370662) is methyl (E)-3-[bis(prop-2-ynyl)amino]prop-2-enoate.
What is the SMILES notation for methyl (E)-3-[bis(prop-2-ynyl)amino]prop-2-enoate?
The canonical SMILES for methyl (E)-3-[bis(prop-2-ynyl)amino]prop-2-enoate is C#CCN(/C=C/C(=O)OC)CC#C.
What is the InChIKey of methyl (E)-3-[bis(prop-2-ynyl)amino]prop-2-enoate?
The InChIKey is DYJLFNQVLAFWNI-RMKNXTFCSA-N. The full InChI is InChI=1S/C10H11NO2/c1-4-7-11(8-5-2)9-6-10(12)13-3/h1-2,6,9H,7-8H2,3H3/b9-6+.
What are the key properties of methyl (E)-3-[bis(prop-2-ynyl)amino]prop-2-enoate?
methyl (E)-3-[bis(prop-2-ynyl)amino]prop-2-enoate has a molecular weight of 177.20 g/mol, XLogP of 0.24, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-[bis(prop-2-ynyl)amino]prop-2-enoate is sourced from PubChem (CID 5370662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).