N'-[(1Z)-2-methylbuta-1,3-dienyl]but-2-ynimidamide

C9H12N2 — CID 88901115

IUPACN'-[(1Z)-2-methylbuta-1,3-dienyl]but-2-ynimidamide
SMILESC=C/C(C)=C\N=C(\N)C#CC
InChIInChI=1S/C9H12N2/c1-4-6-9(10)11-7-8(3)5-2/h5,7H,2H2,1,3H3,(H2,10,11)/b8-7-
InChIKeyBZHCKJQULODQHM-FPLPWBNLSA-N
MW148.21 g/mol
LogP1.46
Rot. Bonds2

About N'-[(1Z)-2-methylbuta-1,3-dienyl]but-2-ynimidamide

N'-[(1Z)-2-methylbuta-1,3-dienyl]but-2-ynimidamide (PubChem CID 88901115) has the molecular formula C9H12N2 and a molecular weight of 148.21 g/mol. Its IUPAC name is N'-[(1Z)-2-methylbuta-1,3-dienyl]but-2-ynimidamide.

Molecular Properties

Compound NameN'-[(1Z)-2-methylbuta-1,3-dienyl]but-2-ynimidamide
PubChem CID88901115
Molecular FormulaC9H12N2
Molecular Weight148.21 g/mol
Exact Mass148.10
IUPAC NameN'-[(1Z)-2-methylbuta-1,3-dienyl]but-2-ynimidamide
SMILESC=C/C(C)=C\N=C(\N)C#CC
InChIInChI=1S/C9H12N2/c1-4-6-9(10)11-7-8(3)5-2/h5,7H,2H2,1,3H3,(H2,10,11)/b8-7-
InChIKeyBZHCKJQULODQHM-FPLPWBNLSA-N
XLogP1.46
TPSA38.38 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500148.21
LogP ≤ 51.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

2-(but-3-en-2-ylideneamino)ethene-1,1-diamine
CID 126596280
(1Z,3Z)-1-fluoro-4-methylhexa-1,3,5-trien-2-amine
CID 90436396
3-methylpenta-2,4-dien-1-ol
CID 534959
(3Z)-5-methylideneocta-1,3-dien-6-yn-2-amine
CID 145179065
(2E)-2-[(1-aminoethylideneamino)methylidene]but-3-enoic acid
CID 123481340
3-methylhepta-1,3,6-triene
CID 71444747
2-methylbuta-1,3-dienyl-λ2-plumbane
CID 173091187
3-methylpenta-2,4-dien-2-amine
CID 141358440
[(1E)-2-methylbuta-1,3-dienyl]phosphane
CID 118945946
(3E)-3-methylhexa-1,3,5-triene
CID 5367380
acetamide;prop-2-enamide
CID 158566181
2-methyl-4-oxohept-2-en-5-ynal
CID 54249515

Frequently Asked Questions

What is the IUPAC name of N'-[(1Z)-2-methylbuta-1,3-dienyl]but-2-ynimidamide?
The IUPAC name of N'-[(1Z)-2-methylbuta-1,3-dienyl]but-2-ynimidamide (CID 88901115) is N'-[(1Z)-2-methylbuta-1,3-dienyl]but-2-ynimidamide.
What is the SMILES notation for N'-[(1Z)-2-methylbuta-1,3-dienyl]but-2-ynimidamide?
The canonical SMILES for N'-[(1Z)-2-methylbuta-1,3-dienyl]but-2-ynimidamide is C=C/C(C)=C\N=C(\N)C#CC.
What is the InChIKey of N'-[(1Z)-2-methylbuta-1,3-dienyl]but-2-ynimidamide?
The InChIKey is BZHCKJQULODQHM-FPLPWBNLSA-N. The full InChI is InChI=1S/C9H12N2/c1-4-6-9(10)11-7-8(3)5-2/h5,7H,2H2,1,3H3,(H2,10,11)/b8-7-.
What are the key properties of N'-[(1Z)-2-methylbuta-1,3-dienyl]but-2-ynimidamide?
N'-[(1Z)-2-methylbuta-1,3-dienyl]but-2-ynimidamide has a molecular weight of 148.21 g/mol, XLogP of 1.46, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(1Z)-2-methylbuta-1,3-dienyl]but-2-ynimidamide is sourced from PubChem (CID 88901115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).