N-[(1E)-1-amino-2-methylpenta-1,4-dien-3-ylidene]methanimidamide

C7H11N3 — CID 90453946

IUPACN-[(1E)-1-amino-2-methylpenta-1,4-dien-3-ylidene]methanimidamide
SMILES[H]/N=C/N=C(C=C)/C(C)=C/N
InChIInChI=1S/C7H11N3/c1-3-7(10-5-9)6(2)4-8/h3-5,9H,1,8H2,2H3/b6-4+,9-5+,10-7+
InChIKeyKOPCBKAYLPYMSW-NSXGYBAASA-N
MW137.19 g/mol
LogP1.08
Rot. Bonds3

About N-[(1E)-1-amino-2-methylpenta-1,4-dien-3-ylidene]methanimidamide

N-[(1E)-1-amino-2-methylpenta-1,4-dien-3-ylidene]methanimidamide (PubChem CID 90453946) has the molecular formula C7H11N3 and a molecular weight of 137.19 g/mol. Its IUPAC name is N-[(1E)-1-amino-2-methylpenta-1,4-dien-3-ylidene]methanimidamide.

Molecular Properties

Compound NameN-[(1E)-1-amino-2-methylpenta-1,4-dien-3-ylidene]methanimidamide
PubChem CID90453946
Molecular FormulaC7H11N3
Molecular Weight137.19 g/mol
Exact Mass137.10
IUPAC NameN-[(1E)-1-amino-2-methylpenta-1,4-dien-3-ylidene]methanimidamide
SMILES[H]/N=C/N=C(C=C)/C(C)=C/N
InChIInChI=1S/C7H11N3/c1-3-7(10-5-9)6(2)4-8/h3-5,9H,1,8H2,2H3/b6-4+,9-5+,10-7+
InChIKeyKOPCBKAYLPYMSW-NSXGYBAASA-N
XLogP1.08
TPSA62.23 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500137.19
LogP ≤ 51.08
H-Bond Donors ≤ 52
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)-1-amino-2-methylpenta-1,4-dien-3-ylidene]methanimidamide?
The IUPAC name of N-[(1E)-1-amino-2-methylpenta-1,4-dien-3-ylidene]methanimidamide (CID 90453946) is N-[(1E)-1-amino-2-methylpenta-1,4-dien-3-ylidene]methanimidamide.
What is the SMILES notation for N-[(1E)-1-amino-2-methylpenta-1,4-dien-3-ylidene]methanimidamide?
The canonical SMILES for N-[(1E)-1-amino-2-methylpenta-1,4-dien-3-ylidene]methanimidamide is [H]/N=C/N=C(C=C)/C(C)=C/N.
What is the InChIKey of N-[(1E)-1-amino-2-methylpenta-1,4-dien-3-ylidene]methanimidamide?
The InChIKey is KOPCBKAYLPYMSW-NSXGYBAASA-N. The full InChI is InChI=1S/C7H11N3/c1-3-7(10-5-9)6(2)4-8/h3-5,9H,1,8H2,2H3/b6-4+,9-5+,10-7+.
What are the key properties of N-[(1E)-1-amino-2-methylpenta-1,4-dien-3-ylidene]methanimidamide?
N-[(1E)-1-amino-2-methylpenta-1,4-dien-3-ylidene]methanimidamide has a molecular weight of 137.19 g/mol, XLogP of 1.08, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1E)-1-amino-2-methylpenta-1,4-dien-3-ylidene]methanimidamide is sourced from PubChem (CID 90453946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).