methyl (E)-3-[amino(propan-2-yl)amino]-3-iodo-2-(methylideneamino)prop-2-enoate

C8H14IN3O2 — CID 89044451

IUPACmethyl (E)-3-[amino(propan-2-yl)amino]-3-iodo-2-(methylideneamino)prop-2-enoate
SMILESC=N/C(C(=O)OC)=C(/I)N(N)C(C)C
InChIInChI=1S/C8H14IN3O2/c1-5(2)12(10)7(9)6(11-3)8(13)14-4/h5H,3,10H2,1-2,4H3/b7-6-
InChIKeyJAUMQWYMTXJZBO-SREVYHEPSA-N
MW311.12 g/mol
LogP1.05
Rot. Bonds4

About methyl (E)-3-[amino(propan-2-yl)amino]-3-iodo-2-(methylideneamino)prop-2-enoate

methyl (E)-3-[amino(propan-2-yl)amino]-3-iodo-2-(methylideneamino)prop-2-enoate (PubChem CID 89044451) has the molecular formula C8H14IN3O2 and a molecular weight of 311.12 g/mol. Its IUPAC name is methyl (E)-3-[amino(propan-2-yl)amino]-3-iodo-2-(methylideneamino)prop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-[amino(propan-2-yl)amino]-3-iodo-2-(methylideneamino)prop-2-enoate
PubChem CID89044451
Molecular FormulaC8H14IN3O2
Molecular Weight311.12 g/mol
Exact Mass311.01
IUPAC Namemethyl (E)-3-[amino(propan-2-yl)amino]-3-iodo-2-(methylideneamino)prop-2-enoate
SMILESC=N/C(C(=O)OC)=C(/I)N(N)C(C)C
InChIInChI=1S/C8H14IN3O2/c1-5(2)12(10)7(9)6(11-3)8(13)14-4/h5H,3,10H2,1-2,4H3/b7-6-
InChIKeyJAUMQWYMTXJZBO-SREVYHEPSA-N
XLogP1.05
TPSA67.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.12
LogP ≤ 51.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Related Compounds

methyl (Z)-4-[amino(propan-2-yl)amino]-2-methylidenebut-3-enoate
CID 89122393
methyl (Z)-3-amino-3-[(2Z)-2-[(Z)-but-2-enylidene]hydrazinyl]-2-(methylideneamino)prop-2-enoate
CID 135270012
CID 87704486
CID 87704486
methyl (Z)-3-bromo-2-(methylideneamino)-3-phenylprop-2-enoate
CID 15192270
methyl 2-(methylideneamino)-3-pyrimidin-2-ylbut-2-enoate
CID 123157774
methyl 2-(methylideneamino)-2-methyliminoacetate
CID 144794010
dimethyl oxalate
CID 11120
dimethyl 2-methyl-3-oxobutanedioate;formaldehyde;methyl 2-methylprop-2-enoate;molecular iodine
CID 161087887
methyl 3-methyl-2-methylidenebutanoate
CID 534902
methyl (2S)-2-(fluoroamino)propanoate
CID 141384142
dimethyl 2-fluoro-3-methylidenebutanedioate
CID 90023364
methyl (Z)-2-(methylideneamino)oxybut-2-enoate
CID 142544311

Frequently Asked Questions

What is the IUPAC name of methyl (E)-3-[amino(propan-2-yl)amino]-3-iodo-2-(methylideneamino)prop-2-enoate?
The IUPAC name of methyl (E)-3-[amino(propan-2-yl)amino]-3-iodo-2-(methylideneamino)prop-2-enoate (CID 89044451) is methyl (E)-3-[amino(propan-2-yl)amino]-3-iodo-2-(methylideneamino)prop-2-enoate.
What is the SMILES notation for methyl (E)-3-[amino(propan-2-yl)amino]-3-iodo-2-(methylideneamino)prop-2-enoate?
The canonical SMILES for methyl (E)-3-[amino(propan-2-yl)amino]-3-iodo-2-(methylideneamino)prop-2-enoate is C=N/C(C(=O)OC)=C(/I)N(N)C(C)C.
What is the InChIKey of methyl (E)-3-[amino(propan-2-yl)amino]-3-iodo-2-(methylideneamino)prop-2-enoate?
The InChIKey is JAUMQWYMTXJZBO-SREVYHEPSA-N. The full InChI is InChI=1S/C8H14IN3O2/c1-5(2)12(10)7(9)6(11-3)8(13)14-4/h5H,3,10H2,1-2,4H3/b7-6-.
What are the key properties of methyl (E)-3-[amino(propan-2-yl)amino]-3-iodo-2-(methylideneamino)prop-2-enoate?
methyl (E)-3-[amino(propan-2-yl)amino]-3-iodo-2-(methylideneamino)prop-2-enoate has a molecular weight of 311.12 g/mol, XLogP of 1.05, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-[amino(propan-2-yl)amino]-3-iodo-2-(methylideneamino)prop-2-enoate is sourced from PubChem (CID 89044451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).