3-N-(methylideneamino)butane-2,3-diimine

C5H9N3 — CID 90371214

IUPAC3-N-(methylideneamino)butane-2,3-diimine
SMILES[H]/N=C(C)/C(C)=N/N=C
InChIInChI=1S/C5H9N3/c1-4(6)5(2)8-7-3/h6H,3H2,1-2H3/b6-4+,8-5+
InChIKeyPANFZUAKOUPJSV-HLQBBKRNSA-N
MW111.15 g/mol
LogP1.10
Rot. Bonds2

About 3-N-(methylideneamino)butane-2,3-diimine

3-N-(methylideneamino)butane-2,3-diimine (PubChem CID 90371214) has the molecular formula C5H9N3 and a molecular weight of 111.15 g/mol. Its IUPAC name is 3-N-(methylideneamino)butane-2,3-diimine.

Molecular Properties

Compound Name3-N-(methylideneamino)butane-2,3-diimine
PubChem CID90371214
Molecular FormulaC5H9N3
Molecular Weight111.15 g/mol
Exact Mass111.08
IUPAC Name3-N-(methylideneamino)butane-2,3-diimine
SMILES[H]/N=C(C)/C(C)=N/N=C
InChIInChI=1S/C5H9N3/c1-4(6)5(2)8-7-3/h6H,3H2,1-2H3/b6-4+,8-5+
InChIKeyPANFZUAKOUPJSV-HLQBBKRNSA-N
XLogP1.10
TPSA48.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500111.15
LogP ≤ 51.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-N-methylbutane-2,3-diimine
CID 58796730
ethane;(NZ)-N-(3-iminobutan-2-ylidene)thiohydroxylamine
CID 176658688
(Z,E)-3-ethyl-N-(methylideneamino)hex-3-en-2-imine
CID 123457704
N-(9-hydroxyimino-2,10-diiminoundecan-3-ylidene)hydroxylamine
CID 136643011
(3E)-3-ethenyl-5-methylhexa-3,5-dien-2-imine
CID 143846998
2-iminopropanimidamide
CID 174066114
3-iminobutan-2-one;hydrochloride
CID 91594122
(3E,5E)-5-ethanimidoyl-N,N-dimethylhepta-1,3,5-trien-3-amine
CID 145050208
3-ethenyl-5-methylhepta-3,5-dien-2-imine
CID 90864895
N'-[(Z)-3-imino-2-methyl-1-(methylideneamino)but-1-enyl]-N,N,N'-trimethylethane-1,2-diamine
CID 90453765
3,4,4-trifluorobut-3-en-2-imine
CID 58488810
3-ethenyl-5-fluorohepta-3,5-dien-2-imine
CID 90894939

Frequently Asked Questions

What is the IUPAC name of 3-N-(methylideneamino)butane-2,3-diimine?
The IUPAC name of 3-N-(methylideneamino)butane-2,3-diimine (CID 90371214) is 3-N-(methylideneamino)butane-2,3-diimine.
What is the SMILES notation for 3-N-(methylideneamino)butane-2,3-diimine?
The canonical SMILES for 3-N-(methylideneamino)butane-2,3-diimine is [H]/N=C(C)/C(C)=N/N=C.
What is the InChIKey of 3-N-(methylideneamino)butane-2,3-diimine?
The InChIKey is PANFZUAKOUPJSV-HLQBBKRNSA-N. The full InChI is InChI=1S/C5H9N3/c1-4(6)5(2)8-7-3/h6H,3H2,1-2H3/b6-4+,8-5+.
What are the key properties of 3-N-(methylideneamino)butane-2,3-diimine?
3-N-(methylideneamino)butane-2,3-diimine has a molecular weight of 111.15 g/mol, XLogP of 1.10, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-(methylideneamino)butane-2,3-diimine is sourced from PubChem (CID 90371214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).