1-(2-bromoanilino)-2-methoxycyclohexane-1-carbonitrile

C14H17BrN2O — CID 106872842

IUPAC1-(2-bromoanilino)-2-methoxycyclohexane-1-carbonitrile
SMILESCOC1CCCCC1(C#N)Nc1ccccc1Br
InChIInChI=1S/C14H17BrN2O/c1-18-13-8-4-5-9-14(13,10-16)17-12-7-3-2-6-11(12)15/h2-3,6-7,13,17H,4-5,8-9H2,1H3
InChIKeyJYXBNRFRJQALKJ-UHFFFAOYSA-N
MW309.21 g/mol
LogP3.71
Rot. Bonds3

About 1-(2-bromoanilino)-2-methoxycyclohexane-1-carbonitrile

1-(2-bromoanilino)-2-methoxycyclohexane-1-carbonitrile (PubChem CID 106872842) has the molecular formula C14H17BrN2O and a molecular weight of 309.21 g/mol. Its IUPAC name is 1-(2-bromoanilino)-2-methoxycyclohexane-1-carbonitrile.

Molecular Properties

Compound Name1-(2-bromoanilino)-2-methoxycyclohexane-1-carbonitrile
PubChem CID106872842
Molecular FormulaC14H17BrN2O
Molecular Weight309.21 g/mol
Exact Mass308.05
IUPAC Name1-(2-bromoanilino)-2-methoxycyclohexane-1-carbonitrile
SMILESCOC1CCCCC1(C#N)Nc1ccccc1Br
InChIInChI=1S/C14H17BrN2O/c1-18-13-8-4-5-9-14(13,10-16)17-12-7-3-2-6-11(12)15/h2-3,6-7,13,17H,4-5,8-9H2,1H3
InChIKeyJYXBNRFRJQALKJ-UHFFFAOYSA-N
XLogP3.71
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.21
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(2-bromoanilino)-2-methoxycyclohexane-1-carbonitrile?
The IUPAC name of 1-(2-bromoanilino)-2-methoxycyclohexane-1-carbonitrile (CID 106872842) is 1-(2-bromoanilino)-2-methoxycyclohexane-1-carbonitrile.
What is the SMILES notation for 1-(2-bromoanilino)-2-methoxycyclohexane-1-carbonitrile?
The canonical SMILES for 1-(2-bromoanilino)-2-methoxycyclohexane-1-carbonitrile is COC1CCCCC1(C#N)Nc1ccccc1Br.
What is the InChIKey of 1-(2-bromoanilino)-2-methoxycyclohexane-1-carbonitrile?
The InChIKey is JYXBNRFRJQALKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrN2O/c1-18-13-8-4-5-9-14(13,10-16)17-12-7-3-2-6-11(12)15/h2-3,6-7,13,17H,4-5,8-9H2,1H3.
What are the key properties of 1-(2-bromoanilino)-2-methoxycyclohexane-1-carbonitrile?
1-(2-bromoanilino)-2-methoxycyclohexane-1-carbonitrile has a molecular weight of 309.21 g/mol, XLogP of 3.71, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromoanilino)-2-methoxycyclohexane-1-carbonitrile is sourced from PubChem (CID 106872842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).