1-chloro-2-isocyanatoethane;cyclohexanamine

C9H17ClN2O — CID 146472260

IUPAC1-chloro-2-isocyanatoethane;cyclohexanamine
SMILESNC1CCCCC1.O=C=NCCCl
InChIInChI=1S/C6H13N.C3H4ClNO/c7-6-4-2-1-3-5-6;4-1-2-5-3-6/h6H,1-5,7H2;1-2H2
InChIKeyGMQZTZIPPWJSPT-UHFFFAOYSA-N
MW204.70 g/mol
LogP1.84
Rot. Bonds2

About 1-chloro-2-isocyanatoethane;cyclohexanamine

1-chloro-2-isocyanatoethane;cyclohexanamine (PubChem CID 146472260) has the molecular formula C9H17ClN2O and a molecular weight of 204.70 g/mol. Its IUPAC name is 1-chloro-2-isocyanatoethane;cyclohexanamine.

Molecular Properties

Compound Name1-chloro-2-isocyanatoethane;cyclohexanamine
PubChem CID146472260
Molecular FormulaC9H17ClN2O
Molecular Weight204.70 g/mol
Exact Mass204.10
IUPAC Name1-chloro-2-isocyanatoethane;cyclohexanamine
SMILESNC1CCCCC1.O=C=NCCCl
InChIInChI=1S/C6H13N.C3H4ClNO/c7-6-4-2-1-3-5-6;4-1-2-5-3-6/h6H,1-5,7H2;1-2H2
InChIKeyGMQZTZIPPWJSPT-UHFFFAOYSA-N
XLogP1.84
TPSA55.45 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.70
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'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 1-chloro-2-isocyanatoethane;cyclohexanamine?
The IUPAC name of 1-chloro-2-isocyanatoethane;cyclohexanamine (CID 146472260) is 1-chloro-2-isocyanatoethane;cyclohexanamine.
What is the SMILES notation for 1-chloro-2-isocyanatoethane;cyclohexanamine?
The canonical SMILES for 1-chloro-2-isocyanatoethane;cyclohexanamine is NC1CCCCC1.O=C=NCCCl.
What is the InChIKey of 1-chloro-2-isocyanatoethane;cyclohexanamine?
The InChIKey is GMQZTZIPPWJSPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H13N.C3H4ClNO/c7-6-4-2-1-3-5-6;4-1-2-5-3-6/h6H,1-5,7H2;1-2H2.
What are the key properties of 1-chloro-2-isocyanatoethane;cyclohexanamine?
1-chloro-2-isocyanatoethane;cyclohexanamine has a molecular weight of 204.70 g/mol, XLogP of 1.84, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-2-isocyanatoethane;cyclohexanamine is sourced from PubChem (CID 146472260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).