cis-(1S,3R)-1,3-bis(isocyanatomethyl)cyclohexane

C10H14N2O2 — CID 86638773

IUPACcis-(1S,3R)-1,3-bis(isocyanatomethyl)cyclohexane
SMILESO=C=NC[C@H]1CCC[C@@H](CN=C=O)C1
InChIInChI=1S/C10H14N2O2/c13-7-11-5-9-2-1-3-10(4-9)6-12-8-14/h9-10H,1-6H2/t9-,10+
InChIKeyXSCLFFBWRKTMTE-AOOOYVTPSA-N
MW194.23 g/mol
LogP1.46
Rot. Bonds4

About cis-(1S,3R)-1,3-bis(isocyanatomethyl)cyclohexane

cis-(1S,3R)-1,3-bis(isocyanatomethyl)cyclohexane (PubChem CID 86638773) has the molecular formula C10H14N2O2 and a molecular weight of 194.23 g/mol. Its IUPAC name is cis-(1S,3R)-1,3-bis(isocyanatomethyl)cyclohexane.

Molecular Properties

Compound Namecis-(1S,3R)-1,3-bis(isocyanatomethyl)cyclohexane
PubChem CID86638773
Molecular FormulaC10H14N2O2
Molecular Weight194.23 g/mol
Exact Mass194.11
IUPAC Namecis-(1S,3R)-1,3-bis(isocyanatomethyl)cyclohexane
SMILESO=C=NC[C@H]1CCC[C@@H](CN=C=O)C1
InChIInChI=1S/C10H14N2O2/c13-7-11-5-9-2-1-3-10(4-9)6-12-8-14/h9-10H,1-6H2/t9-,10+
InChIKeyXSCLFFBWRKTMTE-AOOOYVTPSA-N
XLogP1.46
TPSA58.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.23
LogP ≤ 51.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

trans-(1R,3R)-1,3-bis(isocyanatomethyl)cyclohexane
CID 87195035
trans-(1S,3S)-1,3-bis(isocyanatomethyl)cyclohexane
CID 86638774
1-(isocyanatomethyl)-3-(nitrosomethyl)cyclohexane
CID 134350414
1-(isocyanatomethyl)-3-methoxycyclohexane
CID 86105282
1,3-bis[[3-(isocyanatomethyl)cyclohexyl]methyl]-5-methyl-1,3,5-triazinane-2,4,6-trione
CID 139574254
isocyanatomethylcyclohexane;isocyanic acid
CID 139385004
2-cycloheptyl-1,4-bis(isocyanatomethyl)cycloheptane
CID 150487523
ethyl-[3-(isocyanatomethyl)cyclohexyl]-(oxomethylidene)azanium
CID 87690239
1-(isocyanatomethyl)-3-(trifluoromethyl)cyclopentane
CID 84772551
[(1S)-3-(isocyanatomethyl)cyclohexyl] N-cyanomethanimidate
CID 58129765
8,9-bis(isocyanatomethyl)tricyclo[5.2.1.02,6]decane
CID 54529582
(1S,4R)-2,3-bis(isocyanatomethyl)bicyclo[2.2.1]heptane
CID 10899769

Frequently Asked Questions

What is the IUPAC name of cis-(1S,3R)-1,3-bis(isocyanatomethyl)cyclohexane?
The IUPAC name of cis-(1S,3R)-1,3-bis(isocyanatomethyl)cyclohexane (CID 86638773) is cis-(1S,3R)-1,3-bis(isocyanatomethyl)cyclohexane.
What is the SMILES notation for cis-(1S,3R)-1,3-bis(isocyanatomethyl)cyclohexane?
The canonical SMILES for cis-(1S,3R)-1,3-bis(isocyanatomethyl)cyclohexane is O=C=NC[C@H]1CCC[C@@H](CN=C=O)C1.
What is the InChIKey of cis-(1S,3R)-1,3-bis(isocyanatomethyl)cyclohexane?
The InChIKey is XSCLFFBWRKTMTE-AOOOYVTPSA-N. The full InChI is InChI=1S/C10H14N2O2/c13-7-11-5-9-2-1-3-10(4-9)6-12-8-14/h9-10H,1-6H2/t9-,10+.
What are the key properties of cis-(1S,3R)-1,3-bis(isocyanatomethyl)cyclohexane?
cis-(1S,3R)-1,3-bis(isocyanatomethyl)cyclohexane has a molecular weight of 194.23 g/mol, XLogP of 1.46, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,3R)-1,3-bis(isocyanatomethyl)cyclohexane is sourced from PubChem (CID 86638773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).