(4S)-2,4-diisocyanato-1-methylcyclohexane

C9H12N2O2 — CID 126516901

IUPAC(4S)-2,4-diisocyanato-1-methylcyclohexane
SMILESCC1CC[C@H](N=C=O)CC1N=C=O
InChIInChI=1S/C9H12N2O2/c1-7-2-3-8(10-5-12)4-9(7)11-6-13/h7-9H,2-4H2,1H3/t7?,8-,9?/m0/s1
InChIKeyVZDIRINETBAVAV-MGURRDGZSA-N
MW180.21 g/mol
LogP1.22
Rot. Bonds2

About (4S)-2,4-diisocyanato-1-methylcyclohexane

(4S)-2,4-diisocyanato-1-methylcyclohexane (PubChem CID 126516901) has the molecular formula C9H12N2O2 and a molecular weight of 180.21 g/mol. Its IUPAC name is (4S)-2,4-diisocyanato-1-methylcyclohexane.

Molecular Properties

Compound Name(4S)-2,4-diisocyanato-1-methylcyclohexane
PubChem CID126516901
Molecular FormulaC9H12N2O2
Molecular Weight180.21 g/mol
Exact Mass180.09
IUPAC Name(4S)-2,4-diisocyanato-1-methylcyclohexane
SMILESCC1CC[C@H](N=C=O)CC1N=C=O
InChIInChI=1S/C9H12N2O2/c1-7-2-3-8(10-5-12)4-9(7)11-6-13/h7-9H,2-4H2,1H3/t7?,8-,9?/m0/s1
InChIKeyVZDIRINETBAVAV-MGURRDGZSA-N
XLogP1.22
TPSA58.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.21
LogP ≤ 51.22
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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Frequently Asked Questions

What is the IUPAC name of (4S)-2,4-diisocyanato-1-methylcyclohexane?
The IUPAC name of (4S)-2,4-diisocyanato-1-methylcyclohexane (CID 126516901) is (4S)-2,4-diisocyanato-1-methylcyclohexane.
What is the SMILES notation for (4S)-2,4-diisocyanato-1-methylcyclohexane?
The canonical SMILES for (4S)-2,4-diisocyanato-1-methylcyclohexane is CC1CC[C@H](N=C=O)CC1N=C=O.
What is the InChIKey of (4S)-2,4-diisocyanato-1-methylcyclohexane?
The InChIKey is VZDIRINETBAVAV-MGURRDGZSA-N. The full InChI is InChI=1S/C9H12N2O2/c1-7-2-3-8(10-5-12)4-9(7)11-6-13/h7-9H,2-4H2,1H3/t7?,8-,9?/m0/s1.
What are the key properties of (4S)-2,4-diisocyanato-1-methylcyclohexane?
(4S)-2,4-diisocyanato-1-methylcyclohexane has a molecular weight of 180.21 g/mol, XLogP of 1.22, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-2,4-diisocyanato-1-methylcyclohexane is sourced from PubChem (CID 126516901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).