(1-cyanobut-2-enylideneamino)-methyl-methylideneazanium

C7H10N3+ — CID 91806915

IUPAC(1-cyanobut-2-enylideneamino)-methyl-methylideneazanium
SMILESC=[N+](C)N=C(C#N)C=CC
InChIInChI=1S/C7H10N3/c1-4-5-7(6-8)9-10(2)3/h4-5H,2H2,1,3H3/q+1
InChIKeyVCYOXIVVOLQELB-UHFFFAOYSA-N
MW136.18 g/mol
LogP0.78
Rot. Bonds2

About (1-cyanobut-2-enylideneamino)-methyl-methylideneazanium

(1-cyanobut-2-enylideneamino)-methyl-methylideneazanium (PubChem CID 91806915) has the molecular formula C7H10N3+ and a molecular weight of 136.18 g/mol. Its IUPAC name is (1-cyanobut-2-enylideneamino)-methyl-methylideneazanium.

Molecular Properties

Compound Name(1-cyanobut-2-enylideneamino)-methyl-methylideneazanium
PubChem CID91806915
Molecular FormulaC7H10N3+
Molecular Weight136.18 g/mol
Exact Mass136.09
IUPAC Name(1-cyanobut-2-enylideneamino)-methyl-methylideneazanium
SMILESC=[N+](C)N=C(C#N)C=CC
InChIInChI=1S/C7H10N3/c1-4-5-7(6-8)9-10(2)3/h4-5H,2H2,1,3H3/q+1
InChIKeyVCYOXIVVOLQELB-UHFFFAOYSA-N
XLogP0.78
TPSA39.16 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500136.18
LogP ≤ 50.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

N-ethylbut-2-enimidoyl cyanide
CID 91608759
N-methylpenta-2,4-dienimidoyl cyanide
CID 123260837
N-methylbut-2-enimidoyl cyanide
CID 123780054
1-methyl-4H-diazepin-1-ium-3-carbonitrile
CID 123948121
(Z)-N-methylbut-2-enimidoyl cyanide
CID 124182040
N-methyl-N-[(E)-[(Z)-pent-3-en-2-ylidene]amino]methanamine
CID 135202647
(Z)-N-ethylbut-2-enimidoyl cyanide
CID 144858825
(Z)-N-propylbut-2-enimidoyl cyanide
CID 154964928
(2Z)-N-methylpenta-2,4-dienimidoyl cyanide
CID 166982030
3-Penten-2-one, 2,2-dimethylhydrazone
CID 86002935
N-methyl-N-[(Z)-[(Z)-pent-3-en-2-ylidene]amino]methanamine
CID 153544330

Frequently Asked Questions

What is the IUPAC name of (1-cyanobut-2-enylideneamino)-methyl-methylideneazanium?
The IUPAC name of (1-cyanobut-2-enylideneamino)-methyl-methylideneazanium (CID 91806915) is (1-cyanobut-2-enylideneamino)-methyl-methylideneazanium.
What is the SMILES notation for (1-cyanobut-2-enylideneamino)-methyl-methylideneazanium?
The canonical SMILES for (1-cyanobut-2-enylideneamino)-methyl-methylideneazanium is C=[N+](C)N=C(C#N)C=CC.
What is the InChIKey of (1-cyanobut-2-enylideneamino)-methyl-methylideneazanium?
The InChIKey is VCYOXIVVOLQELB-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10N3/c1-4-5-7(6-8)9-10(2)3/h4-5H,2H2,1,3H3/q+1.
What are the key properties of (1-cyanobut-2-enylideneamino)-methyl-methylideneazanium?
(1-cyanobut-2-enylideneamino)-methyl-methylideneazanium has a molecular weight of 136.18 g/mol, XLogP of 0.78, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1-cyanobut-2-enylideneamino)-methyl-methylideneazanium is sourced from PubChem (CID 91806915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).