[(E)-[amino(iodo)methylidene]amino] 3-methylbutanoate

C6H11IN2O2 — CID 142116413

IUPAC[(E)-[amino(iodo)methylidene]amino] 3-methylbutanoate
SMILESCC(C)CC(=O)O/N=C(\N)I
InChIInChI=1S/C6H11IN2O2/c1-4(2)3-5(10)11-9-6(7)8/h4H,3H2,1-2H3,(H2,8,9)
InChIKeyYHJWFBZMSVULRZ-UHFFFAOYSA-N
MW270.07 g/mol
LogP1.24
Rot. Bonds3

About [(E)-[amino(iodo)methylidene]amino] 3-methylbutanoate

[(E)-[amino(iodo)methylidene]amino] 3-methylbutanoate (PubChem CID 142116413) has the molecular formula C6H11IN2O2 and a molecular weight of 270.07 g/mol. Its IUPAC name is [(E)-[amino(iodo)methylidene]amino] 3-methylbutanoate.

Molecular Properties

Compound Name[(E)-[amino(iodo)methylidene]amino] 3-methylbutanoate
PubChem CID142116413
Molecular FormulaC6H11IN2O2
Molecular Weight270.07 g/mol
Exact Mass269.99
IUPAC Name[(E)-[amino(iodo)methylidene]amino] 3-methylbutanoate
SMILESCC(C)CC(=O)O/N=C(\N)I
InChIInChI=1S/C6H11IN2O2/c1-4(2)3-5(10)11-9-6(7)8/h4H,3H2,1-2H3,(H2,8,9)
InChIKeyYHJWFBZMSVULRZ-UHFFFAOYSA-N
XLogP1.24
TPSA64.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.07
LogP ≤ 51.24
H-Bond Donors ≤ 51
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': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}

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Related Compounds

nitroso 3-methylbutanoate
CID 174302383
3-methylbutanamide
CID 87933309
bis(3-methylbutanoyloxy)methyl 3-methylbutanoate
CID 167684168
sulfanyl 3-methylbutanoate
CID 22000008
3-methylbutaneperoxoic acid;hydrate
CID 174845588
sulfino 3-methylbutanoate
CID 91281138
azidomethyl 3-methylbutanoate
CID 152605157
formyloxymethyl 3-methylbutanoate
CID 19964796
(4-methylpentan-2-ylideneamino) acetate
CID 59413828
3-methylbutanoyl sulfite
CID 91281137
calcium;hydride;3-methylbutaneperoxoic acid
CID 174798211
azane;methyl 3-methylbutanoate;hydrochloride
CID 175434492

Frequently Asked Questions

What is the IUPAC name of [(E)-[amino(iodo)methylidene]amino] 3-methylbutanoate?
The IUPAC name of [(E)-[amino(iodo)methylidene]amino] 3-methylbutanoate (CID 142116413) is [(E)-[amino(iodo)methylidene]amino] 3-methylbutanoate.
What is the SMILES notation for [(E)-[amino(iodo)methylidene]amino] 3-methylbutanoate?
The canonical SMILES for [(E)-[amino(iodo)methylidene]amino] 3-methylbutanoate is CC(C)CC(=O)O/N=C(\N)I.
What is the InChIKey of [(E)-[amino(iodo)methylidene]amino] 3-methylbutanoate?
The InChIKey is YHJWFBZMSVULRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11IN2O2/c1-4(2)3-5(10)11-9-6(7)8/h4H,3H2,1-2H3,(H2,8,9).
What are the key properties of [(E)-[amino(iodo)methylidene]amino] 3-methylbutanoate?
[(E)-[amino(iodo)methylidene]amino] 3-methylbutanoate has a molecular weight of 270.07 g/mol, XLogP of 1.24, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-[amino(iodo)methylidene]amino] 3-methylbutanoate is sourced from PubChem (CID 142116413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).