N-[(1E,4Z)-1-(methylideneamino)hexa-1,4-dien-3-ylidene]methanimidamide

C8H11N3 — CID 118973480

IUPACN-[(1E,4Z)-1-(methylideneamino)hexa-1,4-dien-3-ylidene]methanimidamide
SMILES[H]/N=C/N=C(\C=C/C)/C=C/N=C
InChIInChI=1S/C8H11N3/c1-3-4-8(11-7-9)5-6-10-2/h3-7,9H,2H2,1H3/b4-3-,6-5+,9-7+,11-8+
InChIKeyDDIUHJCLMBGVQZ-CRTMUJOBSA-N
MW149.20 g/mol
LogP1.82
Rot. Bonds4

About N-[(1E,4Z)-1-(methylideneamino)hexa-1,4-dien-3-ylidene]methanimidamide

N-[(1E,4Z)-1-(methylideneamino)hexa-1,4-dien-3-ylidene]methanimidamide (PubChem CID 118973480) has the molecular formula C8H11N3 and a molecular weight of 149.20 g/mol. Its IUPAC name is N-[(1E,4Z)-1-(methylideneamino)hexa-1,4-dien-3-ylidene]methanimidamide.

Molecular Properties

Compound NameN-[(1E,4Z)-1-(methylideneamino)hexa-1,4-dien-3-ylidene]methanimidamide
PubChem CID118973480
Molecular FormulaC8H11N3
Molecular Weight149.20 g/mol
Exact Mass149.10
IUPAC NameN-[(1E,4Z)-1-(methylideneamino)hexa-1,4-dien-3-ylidene]methanimidamide
SMILES[H]/N=C/N=C(\C=C/C)/C=C/N=C
InChIInChI=1S/C8H11N3/c1-3-4-8(11-7-9)5-6-10-2/h3-7,9H,2H2,1H3/b4-3-,6-5+,9-7+,11-8+
InChIKeyDDIUHJCLMBGVQZ-CRTMUJOBSA-N
XLogP1.82
TPSA48.57 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500149.20
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(1E,4Z)-1-(methylideneamino)hexa-1,4-dien-3-ylidene]methanimidamide?
The IUPAC name of N-[(1E,4Z)-1-(methylideneamino)hexa-1,4-dien-3-ylidene]methanimidamide (CID 118973480) is N-[(1E,4Z)-1-(methylideneamino)hexa-1,4-dien-3-ylidene]methanimidamide.
What is the SMILES notation for N-[(1E,4Z)-1-(methylideneamino)hexa-1,4-dien-3-ylidene]methanimidamide?
The canonical SMILES for N-[(1E,4Z)-1-(methylideneamino)hexa-1,4-dien-3-ylidene]methanimidamide is [H]/N=C/N=C(\C=C/C)/C=C/N=C.
What is the InChIKey of N-[(1E,4Z)-1-(methylideneamino)hexa-1,4-dien-3-ylidene]methanimidamide?
The InChIKey is DDIUHJCLMBGVQZ-CRTMUJOBSA-N. The full InChI is InChI=1S/C8H11N3/c1-3-4-8(11-7-9)5-6-10-2/h3-7,9H,2H2,1H3/b4-3-,6-5+,9-7+,11-8+.
What are the key properties of N-[(1E,4Z)-1-(methylideneamino)hexa-1,4-dien-3-ylidene]methanimidamide?
N-[(1E,4Z)-1-(methylideneamino)hexa-1,4-dien-3-ylidene]methanimidamide has a molecular weight of 149.20 g/mol, XLogP of 1.82, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1E,4Z)-1-(methylideneamino)hexa-1,4-dien-3-ylidene]methanimidamide is sourced from PubChem (CID 118973480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).