[(1R,2R)-2-(benzotriazol-1-yl)cyclohexyl]carbamic acid

C13H16N4O2 — CID 138597703

IUPAC[(1R,2R)-2-(benzotriazol-1-yl)cyclohexyl]carbamic acid
SMILESO=C(O)N[C@@H]1CCCC[C@H]1n1nnc2ccccc21
InChIInChI=1S/C13H16N4O2/c18-13(19)14-9-5-1-3-7-11(9)17-12-8-4-2-6-10(12)15-16-17/h2,4,6,8-9,11,14H,1,3,5,7H2,(H,18,19)/t9-,11-/m1/s1
InChIKeyBFOMLUDJPBYBBC-MWLCHTKSSA-N
MW260.30 g/mol
LogP2.18
Rot. Bonds2

About [(1R,2R)-2-(benzotriazol-1-yl)cyclohexyl]carbamic acid

[(1R,2R)-2-(benzotriazol-1-yl)cyclohexyl]carbamic acid (PubChem CID 138597703) has the molecular formula C13H16N4O2 and a molecular weight of 260.30 g/mol. Its IUPAC name is [(1R,2R)-2-(benzotriazol-1-yl)cyclohexyl]carbamic acid.

Molecular Properties

Compound Name[(1R,2R)-2-(benzotriazol-1-yl)cyclohexyl]carbamic acid
PubChem CID138597703
Molecular FormulaC13H16N4O2
Molecular Weight260.30 g/mol
Exact Mass260.13
IUPAC Name[(1R,2R)-2-(benzotriazol-1-yl)cyclohexyl]carbamic acid
SMILESO=C(O)N[C@@H]1CCCC[C@H]1n1nnc2ccccc21
InChIInChI=1S/C13H16N4O2/c18-13(19)14-9-5-1-3-7-11(9)17-12-8-4-2-6-10(12)15-16-17/h2,4,6,8-9,11,14H,1,3,5,7H2,(H,18,19)/t9-,11-/m1/s1
InChIKeyBFOMLUDJPBYBBC-MWLCHTKSSA-N
XLogP2.18
TPSA80.04 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.30
LogP ≤ 52.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [(1R,2R)-2-(benzotriazol-1-yl)cyclohexyl]carbamic acid?
The IUPAC name of [(1R,2R)-2-(benzotriazol-1-yl)cyclohexyl]carbamic acid (CID 138597703) is [(1R,2R)-2-(benzotriazol-1-yl)cyclohexyl]carbamic acid.
What is the SMILES notation for [(1R,2R)-2-(benzotriazol-1-yl)cyclohexyl]carbamic acid?
The canonical SMILES for [(1R,2R)-2-(benzotriazol-1-yl)cyclohexyl]carbamic acid is O=C(O)N[C@@H]1CCCC[C@H]1n1nnc2ccccc21.
What is the InChIKey of [(1R,2R)-2-(benzotriazol-1-yl)cyclohexyl]carbamic acid?
The InChIKey is BFOMLUDJPBYBBC-MWLCHTKSSA-N. The full InChI is InChI=1S/C13H16N4O2/c18-13(19)14-9-5-1-3-7-11(9)17-12-8-4-2-6-10(12)15-16-17/h2,4,6,8-9,11,14H,1,3,5,7H2,(H,18,19)/t9-,11-/m1/s1.
What are the key properties of [(1R,2R)-2-(benzotriazol-1-yl)cyclohexyl]carbamic acid?
[(1R,2R)-2-(benzotriazol-1-yl)cyclohexyl]carbamic acid has a molecular weight of 260.30 g/mol, XLogP of 2.18, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2R)-2-(benzotriazol-1-yl)cyclohexyl]carbamic acid is sourced from PubChem (CID 138597703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).