trans-(1R,3R)-1-isocyanato-3-methoxycyclohexane

C8H13NO2 — CID 130763679

IUPACtrans-(1R,3R)-1-isocyanato-3-methoxycyclohexane
SMILESCO[C@@H]1CCC[C@@H](N=C=O)C1
InChIInChI=1S/C8H13NO2/c1-11-8-4-2-3-7(5-8)9-6-10/h7-8H,2-5H2,1H3/t7-,8-/m1/s1
InChIKeyMKQNRMTYFXPZSW-HTQZYQBOSA-N
MW155.20 g/mol
LogP1.28
Rot. Bonds2

About trans-(1R,3R)-1-isocyanato-3-methoxycyclohexane

trans-(1R,3R)-1-isocyanato-3-methoxycyclohexane (PubChem CID 130763679) has the molecular formula C8H13NO2 and a molecular weight of 155.20 g/mol. Its IUPAC name is trans-(1R,3R)-1-isocyanato-3-methoxycyclohexane.

Molecular Properties

Compound Nametrans-(1R,3R)-1-isocyanato-3-methoxycyclohexane
PubChem CID130763679
Molecular FormulaC8H13NO2
Molecular Weight155.20 g/mol
Exact Mass155.09
IUPAC Nametrans-(1R,3R)-1-isocyanato-3-methoxycyclohexane
SMILESCO[C@@H]1CCC[C@@H](N=C=O)C1
InChIInChI=1S/C8H13NO2/c1-11-8-4-2-3-7(5-8)9-6-10/h7-8H,2-5H2,1H3/t7-,8-/m1/s1
InChIKeyMKQNRMTYFXPZSW-HTQZYQBOSA-N
XLogP1.28
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500155.20
LogP ≤ 51.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(3-isocyanatocyclopentyl)oxycyclohexane
CID 83834564
1-(isocyanatomethyl)-3-methoxycyclohexane
CID 86105282
1,6-diisocyanatocyclodecane
CID 126756380
1-(1,1-difluoroethyl)-3-isocyanatocyclohexane
CID 84770972
1-isocyanato-3-[(3-isocyanatocycloheptyl)methyl]cycloheptane
CID 135184106
2-(3-isocyanatocyclohexyl)ethenone
CID 141030781
1-methoxy-3-(3-methoxycyclohexyl)cyclohexane
CID 140718848
3-[(3-isocyanatocyclohexyl)methyl]-N-methylcyclohexan-1-amine
CID 58764371
trans-(1S,3S)-3-methoxycyclohexane-1-thiol
CID 146570954
cis-(1S,3R)-3-methoxycyclohexan-1-amine
CID 51381085
(3-methoxycyclohexyl) methanesulfonate
CID 104819681
cis-(1S,3R)-3-methoxycyclohexane-1-carboxylic acid
CID 853156

Frequently Asked Questions

What is the IUPAC name of trans-(1R,3R)-1-isocyanato-3-methoxycyclohexane?
The IUPAC name of trans-(1R,3R)-1-isocyanato-3-methoxycyclohexane (CID 130763679) is trans-(1R,3R)-1-isocyanato-3-methoxycyclohexane.
What is the SMILES notation for trans-(1R,3R)-1-isocyanato-3-methoxycyclohexane?
The canonical SMILES for trans-(1R,3R)-1-isocyanato-3-methoxycyclohexane is CO[C@@H]1CCC[C@@H](N=C=O)C1.
What is the InChIKey of trans-(1R,3R)-1-isocyanato-3-methoxycyclohexane?
The InChIKey is MKQNRMTYFXPZSW-HTQZYQBOSA-N. The full InChI is InChI=1S/C8H13NO2/c1-11-8-4-2-3-7(5-8)9-6-10/h7-8H,2-5H2,1H3/t7-,8-/m1/s1.
What are the key properties of trans-(1R,3R)-1-isocyanato-3-methoxycyclohexane?
trans-(1R,3R)-1-isocyanato-3-methoxycyclohexane has a molecular weight of 155.20 g/mol, XLogP of 1.28, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,3R)-1-isocyanato-3-methoxycyclohexane is sourced from PubChem (CID 130763679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).