(2E)-2-[(methylideneamino)methylidene]but-3-enimidamide

C6H9N3 — CID 144500508

IUPAC(2E)-2-[(methylideneamino)methylidene]but-3-enimidamide
SMILES[H]/N=C(N)/C(C=C)=C/N=C
InChIInChI=1S/C6H9N3/c1-3-5(4-9-2)6(7)8/h3-4H,1-2H2,(H3,7,8)/b5-4+
InChIKeyFLYFTRMKVUFISU-SNAWJCMRSA-N
MW123.16 g/mol
LogP0.69
Rot. Bonds3

About (2E)-2-[(methylideneamino)methylidene]but-3-enimidamide

(2E)-2-[(methylideneamino)methylidene]but-3-enimidamide (PubChem CID 144500508) has the molecular formula C6H9N3 and a molecular weight of 123.16 g/mol. Its IUPAC name is (2E)-2-[(methylideneamino)methylidene]but-3-enimidamide.

Molecular Properties

Compound Name(2E)-2-[(methylideneamino)methylidene]but-3-enimidamide
PubChem CID144500508
Molecular FormulaC6H9N3
Molecular Weight123.16 g/mol
Exact Mass123.08
IUPAC Name(2E)-2-[(methylideneamino)methylidene]but-3-enimidamide
SMILES[H]/N=C(N)/C(C=C)=C/N=C
InChIInChI=1S/C6H9N3/c1-3-5(4-9-2)6(7)8/h3-4H,1-2H2,(H3,7,8)/b5-4+
InChIKeyFLYFTRMKVUFISU-SNAWJCMRSA-N
XLogP0.69
TPSA62.23 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500123.16
LogP ≤ 50.69
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'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2E)-2-[(methylideneamino)methylidene]but-3-enimidamide?
The IUPAC name of (2E)-2-[(methylideneamino)methylidene]but-3-enimidamide (CID 144500508) is (2E)-2-[(methylideneamino)methylidene]but-3-enimidamide.
What is the SMILES notation for (2E)-2-[(methylideneamino)methylidene]but-3-enimidamide?
The canonical SMILES for (2E)-2-[(methylideneamino)methylidene]but-3-enimidamide is [H]/N=C(N)/C(C=C)=C/N=C.
What is the InChIKey of (2E)-2-[(methylideneamino)methylidene]but-3-enimidamide?
The InChIKey is FLYFTRMKVUFISU-SNAWJCMRSA-N. The full InChI is InChI=1S/C6H9N3/c1-3-5(4-9-2)6(7)8/h3-4H,1-2H2,(H3,7,8)/b5-4+.
What are the key properties of (2E)-2-[(methylideneamino)methylidene]but-3-enimidamide?
(2E)-2-[(methylideneamino)methylidene]but-3-enimidamide has a molecular weight of 123.16 g/mol, XLogP of 0.69, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-[(methylideneamino)methylidene]but-3-enimidamide is sourced from PubChem (CID 144500508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).