(4-cyanocyclohexyl)-methylcarbamic acid

C9H14N2O2 — CID 67500695

IUPAC(4-cyanocyclohexyl)-methylcarbamic acid
SMILESCN(C(=O)O)C1CCC(C#N)CC1
InChIInChI=1S/C9H14N2O2/c1-11(9(12)13)8-4-2-7(6-10)3-5-8/h7-8H,2-5H2,1H3,(H,12,13)
InChIKeyPAJKSSMLPWCKAF-UHFFFAOYSA-N
MW182.22 g/mol
LogP1.68
Rot. Bonds1

About (4-cyanocyclohexyl)-methylcarbamic acid

(4-cyanocyclohexyl)-methylcarbamic acid (PubChem CID 67500695) has the molecular formula C9H14N2O2 and a molecular weight of 182.22 g/mol. Its IUPAC name is (4-cyanocyclohexyl)-methylcarbamic acid.

Molecular Properties

Compound Name(4-cyanocyclohexyl)-methylcarbamic acid
PubChem CID67500695
Molecular FormulaC9H14N2O2
Molecular Weight182.22 g/mol
Exact Mass182.11
IUPAC Name(4-cyanocyclohexyl)-methylcarbamic acid
SMILESCN(C(=O)O)C1CCC(C#N)CC1
InChIInChI=1S/C9H14N2O2/c1-11(9(12)13)8-4-2-7(6-10)3-5-8/h7-8H,2-5H2,1H3,(H,12,13)
InChIKeyPAJKSSMLPWCKAF-UHFFFAOYSA-N
XLogP1.68
TPSA64.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.22
LogP ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (4-cyanocyclohexyl)-methylcarbamic acid?
The IUPAC name of (4-cyanocyclohexyl)-methylcarbamic acid (CID 67500695) is (4-cyanocyclohexyl)-methylcarbamic acid.
What is the SMILES notation for (4-cyanocyclohexyl)-methylcarbamic acid?
The canonical SMILES for (4-cyanocyclohexyl)-methylcarbamic acid is CN(C(=O)O)C1CCC(C#N)CC1.
What is the InChIKey of (4-cyanocyclohexyl)-methylcarbamic acid?
The InChIKey is PAJKSSMLPWCKAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N2O2/c1-11(9(12)13)8-4-2-7(6-10)3-5-8/h7-8H,2-5H2,1H3,(H,12,13).
What are the key properties of (4-cyanocyclohexyl)-methylcarbamic acid?
(4-cyanocyclohexyl)-methylcarbamic acid has a molecular weight of 182.22 g/mol, XLogP of 1.68, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-cyanocyclohexyl)-methylcarbamic acid is sourced from PubChem (CID 67500695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).