2-(4-bromoanilino)-2-methylpropanenitrile

C10H11BrN2 — CID 3776197

IUPAC2-(4-bromoanilino)-2-methylpropanenitrile
SMILESCC(C)(C#N)Nc1ccc(Br)cc1
InChIInChI=1S/C10H11BrN2/c1-10(2,7-12)13-9-5-3-8(11)4-6-9/h3-6,13H,1-2H3
InChIKeyQTBHIBGEPOTWGH-UHFFFAOYSA-N
MW239.12 g/mol
LogP3.16
Rot. Bonds2

About 2-(4-bromoanilino)-2-methylpropanenitrile

2-(4-bromoanilino)-2-methylpropanenitrile (PubChem CID 3776197) has the molecular formula C10H11BrN2 and a molecular weight of 239.12 g/mol. Its IUPAC name is 2-(4-bromoanilino)-2-methylpropanenitrile.

Molecular Properties

Compound Name2-(4-bromoanilino)-2-methylpropanenitrile
PubChem CID3776197
Molecular FormulaC10H11BrN2
Molecular Weight239.12 g/mol
Exact Mass238.01
IUPAC Name2-(4-bromoanilino)-2-methylpropanenitrile
SMILESCC(C)(C#N)Nc1ccc(Br)cc1
InChIInChI=1S/C10H11BrN2/c1-10(2,7-12)13-9-5-3-8(11)4-6-9/h3-6,13H,1-2H3
InChIKeyQTBHIBGEPOTWGH-UHFFFAOYSA-N
XLogP3.16
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.12
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(4-bromoanilino)-2-methylpropanenitrile?
The IUPAC name of 2-(4-bromoanilino)-2-methylpropanenitrile (CID 3776197) is 2-(4-bromoanilino)-2-methylpropanenitrile.
What is the SMILES notation for 2-(4-bromoanilino)-2-methylpropanenitrile?
The canonical SMILES for 2-(4-bromoanilino)-2-methylpropanenitrile is CC(C)(C#N)Nc1ccc(Br)cc1.
What is the InChIKey of 2-(4-bromoanilino)-2-methylpropanenitrile?
The InChIKey is QTBHIBGEPOTWGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11BrN2/c1-10(2,7-12)13-9-5-3-8(11)4-6-9/h3-6,13H,1-2H3.
What are the key properties of 2-(4-bromoanilino)-2-methylpropanenitrile?
2-(4-bromoanilino)-2-methylpropanenitrile has a molecular weight of 239.12 g/mol, XLogP of 3.16, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromoanilino)-2-methylpropanenitrile is sourced from PubChem (CID 3776197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).