methyl 2-cyano-2-[(2S,3R,4R,5R)-3,4,5-trihydroxyoxan-2-yl]iminoethanimidate

C9H13N3O5 — CID 98534930

IUPACmethyl 2-cyano-2-[(2S,3R,4R,5R)-3,4,5-trihydroxyoxan-2-yl]iminoethanimidate
SMILES[H]/N=C(\OC)C(C#N)=N[C@H]1OC[C@@H](O)[C@@H](O)[C@H]1O
InChIInChI=1S/C9H13N3O5/c1-16-8(11)4(2-10)12-9-7(15)6(14)5(13)3-17-9/h5-7,9,11,13-15H,3H2,1H3/b11-8-,12-4?/t5-,6-,7-,9+/m1/s1
InChIKeyOUCXNIADNKNBJI-PJZQPLRZSA-N
MW243.22 g/mol
LogP-1.99
Rot. Bonds2

About methyl 2-cyano-2-[(2S,3R,4R,5R)-3,4,5-trihydroxyoxan-2-yl]iminoethanimidate

methyl 2-cyano-2-[(2S,3R,4R,5R)-3,4,5-trihydroxyoxan-2-yl]iminoethanimidate (PubChem CID 98534930) has the molecular formula C9H13N3O5 and a molecular weight of 243.22 g/mol. Its IUPAC name is methyl 2-cyano-2-[(2S,3R,4R,5R)-3,4,5-trihydroxyoxan-2-yl]iminoethanimidate.

Molecular Properties

Compound Namemethyl 2-cyano-2-[(2S,3R,4R,5R)-3,4,5-trihydroxyoxan-2-yl]iminoethanimidate
PubChem CID98534930
Molecular FormulaC9H13N3O5
Molecular Weight243.22 g/mol
Exact Mass243.09
IUPAC Namemethyl 2-cyano-2-[(2S,3R,4R,5R)-3,4,5-trihydroxyoxan-2-yl]iminoethanimidate
SMILES[H]/N=C(\OC)C(C#N)=N[C@H]1OC[C@@H](O)[C@@H](O)[C@H]1O
InChIInChI=1S/C9H13N3O5/c1-16-8(11)4(2-10)12-9-7(15)6(14)5(13)3-17-9/h5-7,9,11,13-15H,3H2,1H3/b11-8-,12-4?/t5-,6-,7-,9+/m1/s1
InChIKeyOUCXNIADNKNBJI-PJZQPLRZSA-N
XLogP-1.99
TPSA139.15 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.22
LogP ≤ 5-1.99
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-cyano-2-[(2S,3R,4R,5R)-3,4,5-trihydroxyoxan-2-yl]iminoethanimidate?
The IUPAC name of methyl 2-cyano-2-[(2S,3R,4R,5R)-3,4,5-trihydroxyoxan-2-yl]iminoethanimidate (CID 98534930) is methyl 2-cyano-2-[(2S,3R,4R,5R)-3,4,5-trihydroxyoxan-2-yl]iminoethanimidate.
What is the SMILES notation for methyl 2-cyano-2-[(2S,3R,4R,5R)-3,4,5-trihydroxyoxan-2-yl]iminoethanimidate?
The canonical SMILES for methyl 2-cyano-2-[(2S,3R,4R,5R)-3,4,5-trihydroxyoxan-2-yl]iminoethanimidate is [H]/N=C(\OC)C(C#N)=N[C@H]1OC[C@@H](O)[C@@H](O)[C@H]1O.
What is the InChIKey of methyl 2-cyano-2-[(2S,3R,4R,5R)-3,4,5-trihydroxyoxan-2-yl]iminoethanimidate?
The InChIKey is OUCXNIADNKNBJI-PJZQPLRZSA-N. The full InChI is InChI=1S/C9H13N3O5/c1-16-8(11)4(2-10)12-9-7(15)6(14)5(13)3-17-9/h5-7,9,11,13-15H,3H2,1H3/b11-8-,12-4?/t5-,6-,7-,9+/m1/s1.
What are the key properties of methyl 2-cyano-2-[(2S,3R,4R,5R)-3,4,5-trihydroxyoxan-2-yl]iminoethanimidate?
methyl 2-cyano-2-[(2S,3R,4R,5R)-3,4,5-trihydroxyoxan-2-yl]iminoethanimidate has a molecular weight of 243.22 g/mol, XLogP of -1.99, 2 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-cyano-2-[(2S,3R,4R,5R)-3,4,5-trihydroxyoxan-2-yl]iminoethanimidate is sourced from PubChem (CID 98534930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).