5-buta-1,3-dien-2-yl-N'-methylcyclohexa-1,5-diene-1-carboximidamide

C12H16N2 — CID 145365892

IUPAC5-buta-1,3-dien-2-yl-N'-methylcyclohexa-1,5-diene-1-carboximidamide
SMILESC=CC(=C)C1=CC(/C(N)=N/C)=CCC1
InChIInChI=1S/C12H16N2/c1-4-9(2)10-6-5-7-11(8-10)12(13)14-3/h4,7-8H,1-2,5-6H2,3H3,(H2,13,14)
InChIKeyCNTVTADPKHSDFT-UHFFFAOYSA-N
MW188.27 g/mol
LogP2.36
Rot. Bonds3

About 5-buta-1,3-dien-2-yl-N'-methylcyclohexa-1,5-diene-1-carboximidamide

5-buta-1,3-dien-2-yl-N'-methylcyclohexa-1,5-diene-1-carboximidamide (PubChem CID 145365892) has the molecular formula C12H16N2 and a molecular weight of 188.27 g/mol. Its IUPAC name is 5-buta-1,3-dien-2-yl-N'-methylcyclohexa-1,5-diene-1-carboximidamide.

Molecular Properties

Compound Name5-buta-1,3-dien-2-yl-N'-methylcyclohexa-1,5-diene-1-carboximidamide
PubChem CID145365892
Molecular FormulaC12H16N2
Molecular Weight188.27 g/mol
Exact Mass188.13
IUPAC Name5-buta-1,3-dien-2-yl-N'-methylcyclohexa-1,5-diene-1-carboximidamide
SMILESC=CC(=C)C1=CC(/C(N)=N/C)=CCC1
InChIInChI=1S/C12H16N2/c1-4-9(2)10-6-5-7-11(8-10)12(13)14-3/h4,7-8H,1-2,5-6H2,3H3,(H2,13,14)
InChIKeyCNTVTADPKHSDFT-UHFFFAOYSA-N
XLogP2.36
TPSA38.38 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.27
LogP ≤ 52.36
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'}

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Related Compounds

N'-methylcyclohexa-1,5-diene-1-carboximidamide
CID 144914796
1-buta-1,3-dien-2-ylcyclohexa-1,3-diene;ethane;prop-1-ene
CID 143157763
1-buta-1,3-dien-2-ylcyclohexa-1,3-diene;ethene;methane
CID 156747017
1-methylcyclobutene;sulfane
CID 90109296
N-[1-(3-bromocyclohexa-1,3-dien-1-yl)ethenyl]prop-2-en-1-imine
CID 142562392
N-buta-1,3-dien-2-yl-5-propan-2-ylcyclohexa-1,5-dien-1-amine
CID 167082856
ethane;3-[(2Z)-2-ethenyl-5-methylhexa-2,4-dienyl]-1-methylcyclohexa-1,3-diene
CID 143985958
2-ethenyl-1-methyl-4-prop-1-en-2-ylcyclohepta-1,4-diene
CID 10844978
N'-methyl-4-[[5-[(Z)-[4-(N'-methylcarbamimidoyl)cyclohexa-2,4-dien-1-ylidene]methyl]-4-oxothian-3-yl]methylidene]cyclohexa-1,5-diene-1-carboximidamide
CID 70092264
5-hydroxycyclohexa-1,5-diene-1-carboxamide
CID 89094730
5-methylcyclohexa-1,5-diene-1-carboxylic acid
CID 14219118
butyl prop-2-enoate;cyclobutene-1-carboxylic acid
CID 87104912

Frequently Asked Questions

What is the IUPAC name of 5-buta-1,3-dien-2-yl-N'-methylcyclohexa-1,5-diene-1-carboximidamide?
The IUPAC name of 5-buta-1,3-dien-2-yl-N'-methylcyclohexa-1,5-diene-1-carboximidamide (CID 145365892) is 5-buta-1,3-dien-2-yl-N'-methylcyclohexa-1,5-diene-1-carboximidamide.
What is the SMILES notation for 5-buta-1,3-dien-2-yl-N'-methylcyclohexa-1,5-diene-1-carboximidamide?
The canonical SMILES for 5-buta-1,3-dien-2-yl-N'-methylcyclohexa-1,5-diene-1-carboximidamide is C=CC(=C)C1=CC(/C(N)=N/C)=CCC1.
What is the InChIKey of 5-buta-1,3-dien-2-yl-N'-methylcyclohexa-1,5-diene-1-carboximidamide?
The InChIKey is CNTVTADPKHSDFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2/c1-4-9(2)10-6-5-7-11(8-10)12(13)14-3/h4,7-8H,1-2,5-6H2,3H3,(H2,13,14).
What are the key properties of 5-buta-1,3-dien-2-yl-N'-methylcyclohexa-1,5-diene-1-carboximidamide?
5-buta-1,3-dien-2-yl-N'-methylcyclohexa-1,5-diene-1-carboximidamide has a molecular weight of 188.27 g/mol, XLogP of 2.36, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-buta-1,3-dien-2-yl-N'-methylcyclohexa-1,5-diene-1-carboximidamide is sourced from PubChem (CID 145365892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).