(2-cyano-6-hydroxy-2-methylhexan-3-yl)carbamic acid

C9H16N2O3 — CID 138487550

IUPAC(2-cyano-6-hydroxy-2-methylhexan-3-yl)carbamic acid
SMILESCC(C)(C#N)C(CCCO)NC(=O)O
InChIInChI=1S/C9H16N2O3/c1-9(2,6-10)7(4-3-5-12)11-8(13)14/h7,11-12H,3-5H2,1-2H3,(H,13,14)
InChIKeyCIZKNXFHPFSWCU-UHFFFAOYSA-N
MW200.24 g/mol
LogP0.94
Rot. Bonds5

About (2-cyano-6-hydroxy-2-methylhexan-3-yl)carbamic acid

(2-cyano-6-hydroxy-2-methylhexan-3-yl)carbamic acid (PubChem CID 138487550) has the molecular formula C9H16N2O3 and a molecular weight of 200.24 g/mol. Its IUPAC name is (2-cyano-6-hydroxy-2-methylhexan-3-yl)carbamic acid.

Molecular Properties

Compound Name(2-cyano-6-hydroxy-2-methylhexan-3-yl)carbamic acid
PubChem CID138487550
Molecular FormulaC9H16N2O3
Molecular Weight200.24 g/mol
Exact Mass200.12
IUPAC Name(2-cyano-6-hydroxy-2-methylhexan-3-yl)carbamic acid
SMILESCC(C)(C#N)C(CCCO)NC(=O)O
InChIInChI=1S/C9H16N2O3/c1-9(2,6-10)7(4-3-5-12)11-8(13)14/h7,11-12H,3-5H2,1-2H3,(H,13,14)
InChIKeyCIZKNXFHPFSWCU-UHFFFAOYSA-N
XLogP0.94
TPSA93.35 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.24
LogP ≤ 50.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2-cyano-6-hydroxy-2-methylhexan-3-yl)carbamic acid?
The IUPAC name of (2-cyano-6-hydroxy-2-methylhexan-3-yl)carbamic acid (CID 138487550) is (2-cyano-6-hydroxy-2-methylhexan-3-yl)carbamic acid.
What is the SMILES notation for (2-cyano-6-hydroxy-2-methylhexan-3-yl)carbamic acid?
The canonical SMILES for (2-cyano-6-hydroxy-2-methylhexan-3-yl)carbamic acid is CC(C)(C#N)C(CCCO)NC(=O)O.
What is the InChIKey of (2-cyano-6-hydroxy-2-methylhexan-3-yl)carbamic acid?
The InChIKey is CIZKNXFHPFSWCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N2O3/c1-9(2,6-10)7(4-3-5-12)11-8(13)14/h7,11-12H,3-5H2,1-2H3,(H,13,14).
What are the key properties of (2-cyano-6-hydroxy-2-methylhexan-3-yl)carbamic acid?
(2-cyano-6-hydroxy-2-methylhexan-3-yl)carbamic acid has a molecular weight of 200.24 g/mol, XLogP of 0.94, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-cyano-6-hydroxy-2-methylhexan-3-yl)carbamic acid is sourced from PubChem (CID 138487550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).