(E,2E)-4,5-diamino-2-ethylidenepent-3-enenitrile

C7H11N3 — CID 163722687

IUPAC(E,2E)-4,5-diamino-2-ethylidenepent-3-enenitrile
SMILESC/C=C(C#N)\C=C(\N)CN
InChIInChI=1S/C7H11N3/c1-2-6(4-8)3-7(10)5-9/h2-3H,5,9-10H2,1H3/b6-2+,7-3+
InChIKeyKSXMSFGKRNKMNC-YPCIICBESA-N
MW137.19 g/mol
LogP0.26
Rot. Bonds2

About (E,2E)-4,5-diamino-2-ethylidenepent-3-enenitrile

(E,2E)-4,5-diamino-2-ethylidenepent-3-enenitrile (PubChem CID 163722687) has the molecular formula C7H11N3 and a molecular weight of 137.19 g/mol. Its IUPAC name is (E,2E)-4,5-diamino-2-ethylidenepent-3-enenitrile.

Molecular Properties

Compound Name(E,2E)-4,5-diamino-2-ethylidenepent-3-enenitrile
PubChem CID163722687
Molecular FormulaC7H11N3
Molecular Weight137.19 g/mol
Exact Mass137.10
IUPAC Name(E,2E)-4,5-diamino-2-ethylidenepent-3-enenitrile
SMILESC/C=C(C#N)\C=C(\N)CN
InChIInChI=1S/C7H11N3/c1-2-6(4-8)3-7(10)5-9/h2-3H,5,9-10H2,1H3/b6-2+,7-3+
InChIKeyKSXMSFGKRNKMNC-YPCIICBESA-N
XLogP0.26
TPSA75.83 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500137.19
LogP ≤ 50.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E,2E)-2-ethylidene-4-(methylamino)pent-3-enenitrile
CID 146318029
(2Z,4Z)-4-ethenylhexa-2,4-diene-1,2-diamine
CID 146360770
(E,2E)-5-amino-2-ethylidene-4-propylhept-3-enedinitrile
CID 129313240
[(3Z,5E)-5-cyanohepta-1,3,5-trien-3-yl]boronic acid
CID 143378126
(2E,3Z)-2-ethylidene-5-[ethyl(methyl)amino]-4-methylhexa-3,5-dienenitrile
CID 170720884
(Z,2E)-4-ethyl-2-ethylidene-5-(methylamino)hept-3-enenitrile
CID 167149958
(2E,4Z)-hexa-2,4-diene-1,2-diamine
CID 89088938
(2Z,4E)-4-methoxypenta-2,4-diene-1,2,5-triamine
CID 164593356
CID 131868800
CID 131868800
3-amino-2-(aminomethyl)prop-2-enenitrile
CID 140565404
(E)-2-cyanobut-2-enamide
CID 88621085
tert-butyl N-[(2E,4E)-4-cyano-2-methylhexa-2,4-dienyl]carbamate
CID 170299111

Frequently Asked Questions

What is the IUPAC name of (E,2E)-4,5-diamino-2-ethylidenepent-3-enenitrile?
The IUPAC name of (E,2E)-4,5-diamino-2-ethylidenepent-3-enenitrile (CID 163722687) is (E,2E)-4,5-diamino-2-ethylidenepent-3-enenitrile.
What is the SMILES notation for (E,2E)-4,5-diamino-2-ethylidenepent-3-enenitrile?
The canonical SMILES for (E,2E)-4,5-diamino-2-ethylidenepent-3-enenitrile is C/C=C(C#N)\C=C(\N)CN.
What is the InChIKey of (E,2E)-4,5-diamino-2-ethylidenepent-3-enenitrile?
The InChIKey is KSXMSFGKRNKMNC-YPCIICBESA-N. The full InChI is InChI=1S/C7H11N3/c1-2-6(4-8)3-7(10)5-9/h2-3H,5,9-10H2,1H3/b6-2+,7-3+.
What are the key properties of (E,2E)-4,5-diamino-2-ethylidenepent-3-enenitrile?
(E,2E)-4,5-diamino-2-ethylidenepent-3-enenitrile has a molecular weight of 137.19 g/mol, XLogP of 0.26, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E,2E)-4,5-diamino-2-ethylidenepent-3-enenitrile is sourced from PubChem (CID 163722687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).