N-(1-isocyanoethyl)prop-2-en-1-amine

C6H10N2 — CID 18726926

IUPACN-(1-isocyanoethyl)prop-2-en-1-amine
SMILES[C-]#[N+]C(C)NCC=C
InChIInChI=1S/C6H10N2/c1-4-5-8-6(2)7-3/h4,6,8H,1,5H2,2H3
InChIKeyFALOBLFPOUEUCH-UHFFFAOYSA-N
MW110.16 g/mol
LogP1.03
Rot. Bonds3

About N-(1-isocyanoethyl)prop-2-en-1-amine

N-(1-isocyanoethyl)prop-2-en-1-amine (PubChem CID 18726926) has the molecular formula C6H10N2 and a molecular weight of 110.16 g/mol. Its IUPAC name is N-(1-isocyanoethyl)prop-2-en-1-amine.

Molecular Properties

Compound NameN-(1-isocyanoethyl)prop-2-en-1-amine
PubChem CID18726926
Molecular FormulaC6H10N2
Molecular Weight110.16 g/mol
Exact Mass110.08
IUPAC NameN-(1-isocyanoethyl)prop-2-en-1-amine
SMILES[C-]#[N+]C(C)NCC=C
InChIInChI=1S/C6H10N2/c1-4-5-8-6(2)7-3/h4,6,8H,1,5H2,2H3
InChIKeyFALOBLFPOUEUCH-UHFFFAOYSA-N
XLogP1.03
TPSA16.39 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500110.16
LogP ≤ 51.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(1-isocyanoethyl)prop-2-en-1-amine?
The IUPAC name of N-(1-isocyanoethyl)prop-2-en-1-amine (CID 18726926) is N-(1-isocyanoethyl)prop-2-en-1-amine.
What is the SMILES notation for N-(1-isocyanoethyl)prop-2-en-1-amine?
The canonical SMILES for N-(1-isocyanoethyl)prop-2-en-1-amine is [C-]#[N+]C(C)NCC=C.
What is the InChIKey of N-(1-isocyanoethyl)prop-2-en-1-amine?
The InChIKey is FALOBLFPOUEUCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10N2/c1-4-5-8-6(2)7-3/h4,6,8H,1,5H2,2H3.
What are the key properties of N-(1-isocyanoethyl)prop-2-en-1-amine?
N-(1-isocyanoethyl)prop-2-en-1-amine has a molecular weight of 110.16 g/mol, XLogP of 1.03, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-isocyanoethyl)prop-2-en-1-amine is sourced from PubChem (CID 18726926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).