1-[2-[(Z)-N-methoxy-C-methylcarbonimidoyl]-1H-imidazol-5-yl]butane-1,2,4-triol

C10H17N3O4 — CID 143775418

IUPAC1-[2-[(Z)-N-methoxy-C-methylcarbonimidoyl]-1H-imidazol-5-yl]butane-1,2,4-triol
SMILESCO/N=C(/C)c1ncc(C(O)C(O)CCO)[nH]1
InChIInChI=1S/C10H17N3O4/c1-6(13-17-2)10-11-5-7(12-10)9(16)8(15)3-4-14/h5,8-9,14-16H,3-4H2,1-2H3,(H,11,12)/b13-6-
InChIKeyNBPYQGQCNGGOPV-MLPAPPSSSA-N
MW243.26 g/mol
LogP-0.44
Rot. Bonds6

About 1-[2-[(Z)-N-methoxy-C-methylcarbonimidoyl]-1H-imidazol-5-yl]butane-1,2,4-triol

1-[2-[(Z)-N-methoxy-C-methylcarbonimidoyl]-1H-imidazol-5-yl]butane-1,2,4-triol (PubChem CID 143775418) has the molecular formula C10H17N3O4 and a molecular weight of 243.26 g/mol. Its IUPAC name is 1-[2-[(Z)-N-methoxy-C-methylcarbonimidoyl]-1H-imidazol-5-yl]butane-1,2,4-triol.

Molecular Properties

Compound Name1-[2-[(Z)-N-methoxy-C-methylcarbonimidoyl]-1H-imidazol-5-yl]butane-1,2,4-triol
PubChem CID143775418
Molecular FormulaC10H17N3O4
Molecular Weight243.26 g/mol
Exact Mass243.12
IUPAC Name1-[2-[(Z)-N-methoxy-C-methylcarbonimidoyl]-1H-imidazol-5-yl]butane-1,2,4-triol
SMILESCO/N=C(/C)c1ncc(C(O)C(O)CCO)[nH]1
InChIInChI=1S/C10H17N3O4/c1-6(13-17-2)10-11-5-7(12-10)9(16)8(15)3-4-14/h5,8-9,14-16H,3-4H2,1-2H3,(H,11,12)/b13-6-
InChIKeyNBPYQGQCNGGOPV-MLPAPPSSSA-N
XLogP-0.44
TPSA110.96 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.26
LogP ≤ 5-0.44
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[(Z)-N-methoxy-C-methylcarbonimidoyl]-1H-imidazol-5-yl]butane-1,2,4-triol?
The IUPAC name of 1-[2-[(Z)-N-methoxy-C-methylcarbonimidoyl]-1H-imidazol-5-yl]butane-1,2,4-triol (CID 143775418) is 1-[2-[(Z)-N-methoxy-C-methylcarbonimidoyl]-1H-imidazol-5-yl]butane-1,2,4-triol.
What is the SMILES notation for 1-[2-[(Z)-N-methoxy-C-methylcarbonimidoyl]-1H-imidazol-5-yl]butane-1,2,4-triol?
The canonical SMILES for 1-[2-[(Z)-N-methoxy-C-methylcarbonimidoyl]-1H-imidazol-5-yl]butane-1,2,4-triol is CO/N=C(/C)c1ncc(C(O)C(O)CCO)[nH]1.
What is the InChIKey of 1-[2-[(Z)-N-methoxy-C-methylcarbonimidoyl]-1H-imidazol-5-yl]butane-1,2,4-triol?
The InChIKey is NBPYQGQCNGGOPV-MLPAPPSSSA-N. The full InChI is InChI=1S/C10H17N3O4/c1-6(13-17-2)10-11-5-7(12-10)9(16)8(15)3-4-14/h5,8-9,14-16H,3-4H2,1-2H3,(H,11,12)/b13-6-.
What are the key properties of 1-[2-[(Z)-N-methoxy-C-methylcarbonimidoyl]-1H-imidazol-5-yl]butane-1,2,4-triol?
1-[2-[(Z)-N-methoxy-C-methylcarbonimidoyl]-1H-imidazol-5-yl]butane-1,2,4-triol has a molecular weight of 243.26 g/mol, XLogP of -0.44, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(Z)-N-methoxy-C-methylcarbonimidoyl]-1H-imidazol-5-yl]butane-1,2,4-triol is sourced from PubChem (CID 143775418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).