methyl 5-amino-2-methyl-1-[(E)-pent-3-enyl]imidazole-4-carboxylate

C11H17N3O2 — CID 103546104

IUPACmethyl 5-amino-2-methyl-1-[(E)-pent-3-enyl]imidazole-4-carboxylate
SMILESC/C=C/CCn1c(C)nc(C(=O)OC)c1N
InChIInChI=1S/C11H17N3O2/c1-4-5-6-7-14-8(2)13-9(10(14)12)11(15)16-3/h4-5H,6-7,12H2,1-3H3/b5-4+
InChIKeySAUWJIFLWGMGNB-SNAWJCMRSA-N
MW223.28 g/mol
LogP1.53
Rot. Bonds4

About methyl 5-amino-2-methyl-1-[(E)-pent-3-enyl]imidazole-4-carboxylate

methyl 5-amino-2-methyl-1-[(E)-pent-3-enyl]imidazole-4-carboxylate (PubChem CID 103546104) has the molecular formula C11H17N3O2 and a molecular weight of 223.28 g/mol. Its IUPAC name is methyl 5-amino-2-methyl-1-[(E)-pent-3-enyl]imidazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 5-amino-2-methyl-1-[(E)-pent-3-enyl]imidazole-4-carboxylate
PubChem CID103546104
Molecular FormulaC11H17N3O2
Molecular Weight223.28 g/mol
Exact Mass223.13
IUPAC Namemethyl 5-amino-2-methyl-1-[(E)-pent-3-enyl]imidazole-4-carboxylate
SMILESC/C=C/CCn1c(C)nc(C(=O)OC)c1N
InChIInChI=1S/C11H17N3O2/c1-4-5-6-7-14-8(2)13-9(10(14)12)11(15)16-3/h4-5H,6-7,12H2,1-3H3/b5-4+
InChIKeySAUWJIFLWGMGNB-SNAWJCMRSA-N
XLogP1.53
TPSA70.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.28
LogP ≤ 51.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 5-amino-2-methyl-1-[(E)-pent-3-enyl]imidazole-4-carboxylate?
The IUPAC name of methyl 5-amino-2-methyl-1-[(E)-pent-3-enyl]imidazole-4-carboxylate (CID 103546104) is methyl 5-amino-2-methyl-1-[(E)-pent-3-enyl]imidazole-4-carboxylate.
What is the SMILES notation for methyl 5-amino-2-methyl-1-[(E)-pent-3-enyl]imidazole-4-carboxylate?
The canonical SMILES for methyl 5-amino-2-methyl-1-[(E)-pent-3-enyl]imidazole-4-carboxylate is C/C=C/CCn1c(C)nc(C(=O)OC)c1N.
What is the InChIKey of methyl 5-amino-2-methyl-1-[(E)-pent-3-enyl]imidazole-4-carboxylate?
The InChIKey is SAUWJIFLWGMGNB-SNAWJCMRSA-N. The full InChI is InChI=1S/C11H17N3O2/c1-4-5-6-7-14-8(2)13-9(10(14)12)11(15)16-3/h4-5H,6-7,12H2,1-3H3/b5-4+.
What are the key properties of methyl 5-amino-2-methyl-1-[(E)-pent-3-enyl]imidazole-4-carboxylate?
methyl 5-amino-2-methyl-1-[(E)-pent-3-enyl]imidazole-4-carboxylate has a molecular weight of 223.28 g/mol, XLogP of 1.53, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-amino-2-methyl-1-[(E)-pent-3-enyl]imidazole-4-carboxylate is sourced from PubChem (CID 103546104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).