(2Z,4Z)-2-ethynylhexa-2,4-diene-1,3-diamine

C8H12N2 — CID 138655682

IUPAC(2Z,4Z)-2-ethynylhexa-2,4-diene-1,3-diamine
SMILESC#C/C(CN)=C(N)\C=C/C
InChIInChI=1S/C8H12N2/c1-3-5-8(10)7(4-2)6-9/h2-3,5H,6,9-10H2,1H3/b5-3-,8-7-
InChIKeyNROMCISEMKQQAE-OVRZELKPSA-N
MW136.20 g/mol
LogP0.37
Rot. Bonds2

About (2Z,4Z)-2-ethynylhexa-2,4-diene-1,3-diamine

(2Z,4Z)-2-ethynylhexa-2,4-diene-1,3-diamine (PubChem CID 138655682) has the molecular formula C8H12N2 and a molecular weight of 136.20 g/mol. Its IUPAC name is (2Z,4Z)-2-ethynylhexa-2,4-diene-1,3-diamine.

Molecular Properties

Compound Name(2Z,4Z)-2-ethynylhexa-2,4-diene-1,3-diamine
PubChem CID138655682
Molecular FormulaC8H12N2
Molecular Weight136.20 g/mol
Exact Mass136.10
IUPAC Name(2Z,4Z)-2-ethynylhexa-2,4-diene-1,3-diamine
SMILESC#C/C(CN)=C(N)\C=C/C
InChIInChI=1S/C8H12N2/c1-3-5-8(10)7(4-2)6-9/h2-3,5H,6,9-10H2,1H3/b5-3-,8-7-
InChIKeyNROMCISEMKQQAE-OVRZELKPSA-N
XLogP0.37
TPSA52.04 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500136.20
LogP ≤ 50.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2Z,4Z)-2-ethynylhexa-2,4-diene-1,3-diamine?
The IUPAC name of (2Z,4Z)-2-ethynylhexa-2,4-diene-1,3-diamine (CID 138655682) is (2Z,4Z)-2-ethynylhexa-2,4-diene-1,3-diamine.
What is the SMILES notation for (2Z,4Z)-2-ethynylhexa-2,4-diene-1,3-diamine?
The canonical SMILES for (2Z,4Z)-2-ethynylhexa-2,4-diene-1,3-diamine is C#C/C(CN)=C(N)\C=C/C.
What is the InChIKey of (2Z,4Z)-2-ethynylhexa-2,4-diene-1,3-diamine?
The InChIKey is NROMCISEMKQQAE-OVRZELKPSA-N. The full InChI is InChI=1S/C8H12N2/c1-3-5-8(10)7(4-2)6-9/h2-3,5H,6,9-10H2,1H3/b5-3-,8-7-.
What are the key properties of (2Z,4Z)-2-ethynylhexa-2,4-diene-1,3-diamine?
(2Z,4Z)-2-ethynylhexa-2,4-diene-1,3-diamine has a molecular weight of 136.20 g/mol, XLogP of 0.37, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z,4Z)-2-ethynylhexa-2,4-diene-1,3-diamine is sourced from PubChem (CID 138655682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).