cis-(3S,5R)-1,3,4,5-tetrahydroxy-2-iodocyclohexane-1-carbonitrile

C7H10INO4 — CID 151753549

IUPACcis-(3S,5R)-1,3,4,5-tetrahydroxy-2-iodocyclohexane-1-carbonitrile
SMILESN#CC1(O)C[C@@H](O)C(O)[C@H](O)C1I
InChIInChI=1S/C7H10INO4/c8-6-5(12)4(11)3(10)1-7(6,13)2-9/h3-6,10-13H,1H2/t3-,4?,5+,6?,7?/m1/s1
InChIKeyRPBHPPFJBDSBKN-LZUALAHLSA-N
MW299.06 g/mol
LogP-1.47
Rot. Bonds

About cis-(3S,5R)-1,3,4,5-tetrahydroxy-2-iodocyclohexane-1-carbonitrile

cis-(3S,5R)-1,3,4,5-tetrahydroxy-2-iodocyclohexane-1-carbonitrile (PubChem CID 151753549) has the molecular formula C7H10INO4 and a molecular weight of 299.06 g/mol. Its IUPAC name is cis-(3S,5R)-1,3,4,5-tetrahydroxy-2-iodocyclohexane-1-carbonitrile.

Molecular Properties

Compound Namecis-(3S,5R)-1,3,4,5-tetrahydroxy-2-iodocyclohexane-1-carbonitrile
PubChem CID151753549
Molecular FormulaC7H10INO4
Molecular Weight299.06 g/mol
Exact Mass298.97
IUPAC Namecis-(3S,5R)-1,3,4,5-tetrahydroxy-2-iodocyclohexane-1-carbonitrile
SMILESN#CC1(O)C[C@@H](O)C(O)[C@H](O)C1I
InChIInChI=1S/C7H10INO4/c8-6-5(12)4(11)3(10)1-7(6,13)2-9/h3-6,10-13H,1H2/t3-,4?,5+,6?,7?/m1/s1
InChIKeyRPBHPPFJBDSBKN-LZUALAHLSA-N
XLogP-1.47
TPSA104.71 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.06
LogP ≤ 5-1.47
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'cyanohydrins', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of cis-(3S,5R)-1,3,4,5-tetrahydroxy-2-iodocyclohexane-1-carbonitrile?
The IUPAC name of cis-(3S,5R)-1,3,4,5-tetrahydroxy-2-iodocyclohexane-1-carbonitrile (CID 151753549) is cis-(3S,5R)-1,3,4,5-tetrahydroxy-2-iodocyclohexane-1-carbonitrile.
What is the SMILES notation for cis-(3S,5R)-1,3,4,5-tetrahydroxy-2-iodocyclohexane-1-carbonitrile?
The canonical SMILES for cis-(3S,5R)-1,3,4,5-tetrahydroxy-2-iodocyclohexane-1-carbonitrile is N#CC1(O)C[C@@H](O)C(O)[C@H](O)C1I.
What is the InChIKey of cis-(3S,5R)-1,3,4,5-tetrahydroxy-2-iodocyclohexane-1-carbonitrile?
The InChIKey is RPBHPPFJBDSBKN-LZUALAHLSA-N. The full InChI is InChI=1S/C7H10INO4/c8-6-5(12)4(11)3(10)1-7(6,13)2-9/h3-6,10-13H,1H2/t3-,4?,5+,6?,7?/m1/s1.
What are the key properties of cis-(3S,5R)-1,3,4,5-tetrahydroxy-2-iodocyclohexane-1-carbonitrile?
cis-(3S,5R)-1,3,4,5-tetrahydroxy-2-iodocyclohexane-1-carbonitrile has a molecular weight of 299.06 g/mol, XLogP of -1.47, 0 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(3S,5R)-1,3,4,5-tetrahydroxy-2-iodocyclohexane-1-carbonitrile is sourced from PubChem (CID 151753549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).