4-bromo-2-(1-cyanopropan-2-ylamino)benzonitrile

C11H10BrN3 — CID 107798003

IUPAC4-bromo-2-(1-cyanopropan-2-ylamino)benzonitrile
SMILESCC(CC#N)Nc1cc(Br)ccc1C#N
InChIInChI=1S/C11H10BrN3/c1-8(4-5-13)15-11-6-10(12)3-2-9(11)7-14/h2-3,6,8,15H,4H2,1H3
InChIKeyYAYZNPMFAFFHOI-UHFFFAOYSA-N
MW264.13 g/mol
LogP3.03
Rot. Bonds3

About 4-bromo-2-(1-cyanopropan-2-ylamino)benzonitrile

4-bromo-2-(1-cyanopropan-2-ylamino)benzonitrile (PubChem CID 107798003) has the molecular formula C11H10BrN3 and a molecular weight of 264.13 g/mol. Its IUPAC name is 4-bromo-2-(1-cyanopropan-2-ylamino)benzonitrile.

Molecular Properties

Compound Name4-bromo-2-(1-cyanopropan-2-ylamino)benzonitrile
PubChem CID107798003
Molecular FormulaC11H10BrN3
Molecular Weight264.13 g/mol
Exact Mass263.01
IUPAC Name4-bromo-2-(1-cyanopropan-2-ylamino)benzonitrile
SMILESCC(CC#N)Nc1cc(Br)ccc1C#N
InChIInChI=1S/C11H10BrN3/c1-8(4-5-13)15-11-6-10(12)3-2-9(11)7-14/h2-3,6,8,15H,4H2,1H3
InChIKeyYAYZNPMFAFFHOI-UHFFFAOYSA-N
XLogP3.03
TPSA59.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.13
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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4-bromo-2-[4-(3-methylphenyl)butan-2-ylamino]benzonitrile
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4-bromo-2-[1-(4-bromo-2-fluorophenyl)ethylamino]benzonitrile
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Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-(1-cyanopropan-2-ylamino)benzonitrile?
The IUPAC name of 4-bromo-2-(1-cyanopropan-2-ylamino)benzonitrile (CID 107798003) is 4-bromo-2-(1-cyanopropan-2-ylamino)benzonitrile.
What is the SMILES notation for 4-bromo-2-(1-cyanopropan-2-ylamino)benzonitrile?
The canonical SMILES for 4-bromo-2-(1-cyanopropan-2-ylamino)benzonitrile is CC(CC#N)Nc1cc(Br)ccc1C#N.
What is the InChIKey of 4-bromo-2-(1-cyanopropan-2-ylamino)benzonitrile?
The InChIKey is YAYZNPMFAFFHOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10BrN3/c1-8(4-5-13)15-11-6-10(12)3-2-9(11)7-14/h2-3,6,8,15H,4H2,1H3.
What are the key properties of 4-bromo-2-(1-cyanopropan-2-ylamino)benzonitrile?
4-bromo-2-(1-cyanopropan-2-ylamino)benzonitrile has a molecular weight of 264.13 g/mol, XLogP of 3.03, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-(1-cyanopropan-2-ylamino)benzonitrile is sourced from PubChem (CID 107798003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).