2-(2-bromoanilino)-2-(3,5-dimethylcyclohex-3-en-1-yl)acetonitrile

C16H19BrN2 — CID 103277194

IUPAC2-(2-bromoanilino)-2-(3,5-dimethylcyclohex-3-en-1-yl)acetonitrile
SMILESCC1=CC(C)CC(C(C#N)Nc2ccccc2Br)C1
InChIInChI=1S/C16H19BrN2/c1-11-7-12(2)9-13(8-11)16(10-18)19-15-6-4-3-5-14(15)17/h3-7,11,13,16,19H,8-9H2,1-2H3
InChIKeyMTMBBYWHABTWBV-UHFFFAOYSA-N
MW319.25 g/mol
LogP4.75
Rot. Bonds3

About 2-(2-bromoanilino)-2-(3,5-dimethylcyclohex-3-en-1-yl)acetonitrile

2-(2-bromoanilino)-2-(3,5-dimethylcyclohex-3-en-1-yl)acetonitrile (PubChem CID 103277194) has the molecular formula C16H19BrN2 and a molecular weight of 319.25 g/mol. Its IUPAC name is 2-(2-bromoanilino)-2-(3,5-dimethylcyclohex-3-en-1-yl)acetonitrile.

Molecular Properties

Compound Name2-(2-bromoanilino)-2-(3,5-dimethylcyclohex-3-en-1-yl)acetonitrile
PubChem CID103277194
Molecular FormulaC16H19BrN2
Molecular Weight319.25 g/mol
Exact Mass318.07
IUPAC Name2-(2-bromoanilino)-2-(3,5-dimethylcyclohex-3-en-1-yl)acetonitrile
SMILESCC1=CC(C)CC(C(C#N)Nc2ccccc2Br)C1
InChIInChI=1S/C16H19BrN2/c1-11-7-12(2)9-13(8-11)16(10-18)19-15-6-4-3-5-14(15)17/h3-7,11,13,16,19H,8-9H2,1-2H3
InChIKeyMTMBBYWHABTWBV-UHFFFAOYSA-N
XLogP4.75
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.25
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(2-bromoanilino)-2-(3,5-dimethylcyclohex-3-en-1-yl)acetonitrile?
The IUPAC name of 2-(2-bromoanilino)-2-(3,5-dimethylcyclohex-3-en-1-yl)acetonitrile (CID 103277194) is 2-(2-bromoanilino)-2-(3,5-dimethylcyclohex-3-en-1-yl)acetonitrile.
What is the SMILES notation for 2-(2-bromoanilino)-2-(3,5-dimethylcyclohex-3-en-1-yl)acetonitrile?
The canonical SMILES for 2-(2-bromoanilino)-2-(3,5-dimethylcyclohex-3-en-1-yl)acetonitrile is CC1=CC(C)CC(C(C#N)Nc2ccccc2Br)C1.
What is the InChIKey of 2-(2-bromoanilino)-2-(3,5-dimethylcyclohex-3-en-1-yl)acetonitrile?
The InChIKey is MTMBBYWHABTWBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19BrN2/c1-11-7-12(2)9-13(8-11)16(10-18)19-15-6-4-3-5-14(15)17/h3-7,11,13,16,19H,8-9H2,1-2H3.
What are the key properties of 2-(2-bromoanilino)-2-(3,5-dimethylcyclohex-3-en-1-yl)acetonitrile?
2-(2-bromoanilino)-2-(3,5-dimethylcyclohex-3-en-1-yl)acetonitrile has a molecular weight of 319.25 g/mol, XLogP of 4.75, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-bromoanilino)-2-(3,5-dimethylcyclohex-3-en-1-yl)acetonitrile is sourced from PubChem (CID 103277194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).