hexan-3-yl imidazole-1-carboxylate

C10H16N2O2 — CID 66939720

IUPAChexan-3-yl imidazole-1-carboxylate
SMILESCCCC(CC)OC(=O)n1ccnc1
InChIInChI=1S/C10H16N2O2/c1-3-5-9(4-2)14-10(13)12-7-6-11-8-12/h6-9H,3-5H2,1-2H3
InChIKeyKMMLSJCPKZASSX-UHFFFAOYSA-N
MW196.25 g/mol
LogP2.45
Rot. Bonds4

About hexan-3-yl imidazole-1-carboxylate

hexan-3-yl imidazole-1-carboxylate (PubChem CID 66939720) has the molecular formula C10H16N2O2 and a molecular weight of 196.25 g/mol. Its IUPAC name is hexan-3-yl imidazole-1-carboxylate.

Molecular Properties

Compound Namehexan-3-yl imidazole-1-carboxylate
PubChem CID66939720
Molecular FormulaC10H16N2O2
Molecular Weight196.25 g/mol
Exact Mass196.12
IUPAC Namehexan-3-yl imidazole-1-carboxylate
SMILESCCCC(CC)OC(=O)n1ccnc1
InChIInChI=1S/C10H16N2O2/c1-3-5-9(4-2)14-10(13)12-7-6-11-8-12/h6-9H,3-5H2,1-2H3
InChIKeyKMMLSJCPKZASSX-UHFFFAOYSA-N
XLogP2.45
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.25
LogP ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of hexan-3-yl imidazole-1-carboxylate?
The IUPAC name of hexan-3-yl imidazole-1-carboxylate (CID 66939720) is hexan-3-yl imidazole-1-carboxylate.
What is the SMILES notation for hexan-3-yl imidazole-1-carboxylate?
The canonical SMILES for hexan-3-yl imidazole-1-carboxylate is CCCC(CC)OC(=O)n1ccnc1.
What is the InChIKey of hexan-3-yl imidazole-1-carboxylate?
The InChIKey is KMMLSJCPKZASSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N2O2/c1-3-5-9(4-2)14-10(13)12-7-6-11-8-12/h6-9H,3-5H2,1-2H3.
What are the key properties of hexan-3-yl imidazole-1-carboxylate?
hexan-3-yl imidazole-1-carboxylate has a molecular weight of 196.25 g/mol, XLogP of 2.45, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for hexan-3-yl imidazole-1-carboxylate is sourced from PubChem (CID 66939720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).