methyl (Z)-2-carbamoyl-3-(iodoamino)prop-2-enoate

C5H7IN2O3 — CID 163835027

IUPACmethyl (Z)-2-carbamoyl-3-(iodoamino)prop-2-enoate
SMILESCOC(=O)/C(=C\NI)C(N)=O
InChIInChI=1S/C5H7IN2O3/c1-11-5(10)3(2-8-6)4(7)9/h2,8H,1H3,(H2,7,9)/b3-2-
InChIKeyOGZUSUFWULDQCR-IHWYPQMZSA-N
MW270.03 g/mol
LogP-0.53
Rot. Bonds3

About methyl (Z)-2-carbamoyl-3-(iodoamino)prop-2-enoate

methyl (Z)-2-carbamoyl-3-(iodoamino)prop-2-enoate (PubChem CID 163835027) has the molecular formula C5H7IN2O3 and a molecular weight of 270.03 g/mol. Its IUPAC name is methyl (Z)-2-carbamoyl-3-(iodoamino)prop-2-enoate.

Molecular Properties

Compound Namemethyl (Z)-2-carbamoyl-3-(iodoamino)prop-2-enoate
PubChem CID163835027
Molecular FormulaC5H7IN2O3
Molecular Weight270.03 g/mol
Exact Mass269.95
IUPAC Namemethyl (Z)-2-carbamoyl-3-(iodoamino)prop-2-enoate
SMILESCOC(=O)/C(=C\NI)C(N)=O
InChIInChI=1S/C5H7IN2O3/c1-11-5(10)3(2-8-6)4(7)9/h2,8H,1H3,(H2,7,9)/b3-2-
InChIKeyOGZUSUFWULDQCR-IHWYPQMZSA-N
XLogP-0.53
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.03
LogP ≤ 5-0.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}, {'alert_name': 'N-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (Z)-2-carbamoyl-3-(iodoamino)prop-2-enoate?
The IUPAC name of methyl (Z)-2-carbamoyl-3-(iodoamino)prop-2-enoate (CID 163835027) is methyl (Z)-2-carbamoyl-3-(iodoamino)prop-2-enoate.
What is the SMILES notation for methyl (Z)-2-carbamoyl-3-(iodoamino)prop-2-enoate?
The canonical SMILES for methyl (Z)-2-carbamoyl-3-(iodoamino)prop-2-enoate is COC(=O)/C(=C\NI)C(N)=O.
What is the InChIKey of methyl (Z)-2-carbamoyl-3-(iodoamino)prop-2-enoate?
The InChIKey is OGZUSUFWULDQCR-IHWYPQMZSA-N. The full InChI is InChI=1S/C5H7IN2O3/c1-11-5(10)3(2-8-6)4(7)9/h2,8H,1H3,(H2,7,9)/b3-2-.
What are the key properties of methyl (Z)-2-carbamoyl-3-(iodoamino)prop-2-enoate?
methyl (Z)-2-carbamoyl-3-(iodoamino)prop-2-enoate has a molecular weight of 270.03 g/mol, XLogP of -0.53, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z)-2-carbamoyl-3-(iodoamino)prop-2-enoate is sourced from PubChem (CID 163835027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).