(2E)-N'-(1-aminoethenyl)-2-(iodomethylidene)-3-oxobutanimidamide

C7H10IN3O — CID 174006350

IUPAC(2E)-N'-(1-aminoethenyl)-2-(iodomethylidene)-3-oxobutanimidamide
SMILESC=C(N)N=C(N)/C(=C\I)C(C)=O
InChIInChI=1S/C7H10IN3O/c1-4(12)6(3-8)7(10)11-5(2)9/h3H,2,9H2,1H3,(H2,10,11)/b6-3-
InChIKeySHRILYWKIAYANE-UTCJRWHESA-N
MW279.08 g/mol
LogP0.68
Rot. Bonds3

About (2E)-N'-(1-aminoethenyl)-2-(iodomethylidene)-3-oxobutanimidamide

(2E)-N'-(1-aminoethenyl)-2-(iodomethylidene)-3-oxobutanimidamide (PubChem CID 174006350) has the molecular formula C7H10IN3O and a molecular weight of 279.08 g/mol. Its IUPAC name is (2E)-N'-(1-aminoethenyl)-2-(iodomethylidene)-3-oxobutanimidamide.

Molecular Properties

Compound Name(2E)-N'-(1-aminoethenyl)-2-(iodomethylidene)-3-oxobutanimidamide
PubChem CID174006350
Molecular FormulaC7H10IN3O
Molecular Weight279.08 g/mol
Exact Mass278.99
IUPAC Name(2E)-N'-(1-aminoethenyl)-2-(iodomethylidene)-3-oxobutanimidamide
SMILESC=C(N)N=C(N)/C(=C\I)C(C)=O
InChIInChI=1S/C7H10IN3O/c1-4(12)6(3-8)7(10)11-5(2)9/h3H,2,9H2,1H3,(H2,10,11)/b6-3-
InChIKeySHRILYWKIAYANE-UTCJRWHESA-N
XLogP0.68
TPSA81.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.08
LogP ≤ 50.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(Z)-4-(1-aminoethenylimino)pent-2-en-2-amine
CID 173482086
(E)-3-amino-2-[N'-(1-chloroethenyl)carbamimidoyl]prop-2-enoic acid
CID 173483305
1-[[(Z)-but-2-en-2-yl]diazenyl]ethenamine
CID 139439361
(4Z)-6-amino-3-methylidenehepta-4,6-dien-2-one
CID 134431459
bis(3-aminobut-3-en-2-one);ethane;propane
CID 160805847
ethenol;2-methylprop-2-enamide
CID 87880771
2-methylprop-2-enamide;hydrate
CID 88749193
acetamide
CID 139024037
2-methylprop-2-enamide;prop-2-enamide;prop-2-enoic acid
CID 157463819
3-acetylhex-3-ene-2,5-dione
CID 57130396
(E)-but-2-enedioic acid;bis(2-methylprop-1-ene)
CID 22055121
3-(3-methylbut-2-enylidene)pentane-2,4-dione
CID 12500717

Frequently Asked Questions

What is the IUPAC name of (2E)-N'-(1-aminoethenyl)-2-(iodomethylidene)-3-oxobutanimidamide?
The IUPAC name of (2E)-N'-(1-aminoethenyl)-2-(iodomethylidene)-3-oxobutanimidamide (CID 174006350) is (2E)-N'-(1-aminoethenyl)-2-(iodomethylidene)-3-oxobutanimidamide.
What is the SMILES notation for (2E)-N'-(1-aminoethenyl)-2-(iodomethylidene)-3-oxobutanimidamide?
The canonical SMILES for (2E)-N'-(1-aminoethenyl)-2-(iodomethylidene)-3-oxobutanimidamide is C=C(N)N=C(N)/C(=C\I)C(C)=O.
What is the InChIKey of (2E)-N'-(1-aminoethenyl)-2-(iodomethylidene)-3-oxobutanimidamide?
The InChIKey is SHRILYWKIAYANE-UTCJRWHESA-N. The full InChI is InChI=1S/C7H10IN3O/c1-4(12)6(3-8)7(10)11-5(2)9/h3H,2,9H2,1H3,(H2,10,11)/b6-3-.
What are the key properties of (2E)-N'-(1-aminoethenyl)-2-(iodomethylidene)-3-oxobutanimidamide?
(2E)-N'-(1-aminoethenyl)-2-(iodomethylidene)-3-oxobutanimidamide has a molecular weight of 279.08 g/mol, XLogP of 0.68, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-N'-(1-aminoethenyl)-2-(iodomethylidene)-3-oxobutanimidamide is sourced from PubChem (CID 174006350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).