4-bromo-2-(1,3-dihydroxypropan-2-ylamino)benzonitrile

C10H11BrN2O2 — CID 114901948

IUPAC4-bromo-2-(1,3-dihydroxypropan-2-ylamino)benzonitrile
SMILESN#Cc1ccc(Br)cc1NC(CO)CO
InChIInChI=1S/C10H11BrN2O2/c11-8-2-1-7(4-12)10(3-8)13-9(5-14)6-15/h1-3,9,13-15H,5-6H2
InChIKeyUNVKITSANVCTBN-UHFFFAOYSA-N
MW271.11 g/mol
LogP1.09
Rot. Bonds4

About 4-bromo-2-(1,3-dihydroxypropan-2-ylamino)benzonitrile

4-bromo-2-(1,3-dihydroxypropan-2-ylamino)benzonitrile (PubChem CID 114901948) has the molecular formula C10H11BrN2O2 and a molecular weight of 271.11 g/mol. Its IUPAC name is 4-bromo-2-(1,3-dihydroxypropan-2-ylamino)benzonitrile.

Molecular Properties

Compound Name4-bromo-2-(1,3-dihydroxypropan-2-ylamino)benzonitrile
PubChem CID114901948
Molecular FormulaC10H11BrN2O2
Molecular Weight271.11 g/mol
Exact Mass270.00
IUPAC Name4-bromo-2-(1,3-dihydroxypropan-2-ylamino)benzonitrile
SMILESN#Cc1ccc(Br)cc1NC(CO)CO
InChIInChI=1S/C10H11BrN2O2/c11-8-2-1-7(4-12)10(3-8)13-9(5-14)6-15/h1-3,9,13-15H,5-6H2
InChIKeyUNVKITSANVCTBN-UHFFFAOYSA-N
XLogP1.09
TPSA76.28 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.11
LogP ≤ 51.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 4-bromo-2-(1,3-dihydroxypropan-2-ylamino)benzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-bromo-2-(1-hydroxybutan-2-ylamino)benzonitrile
CID 114893688
4-bromo-2-(heptan-3-ylamino)benzonitrile
CID 114002466
4-bromo-2-(butan-2-ylamino)benzonitrile
CID 114901241
3-(5-bromo-2-cyanoanilino)-5,5-dimethylhexanoic acid
CID 114901203
4-bromo-2-(hydroxyamino)benzonitrile
CID 130500579
2-bromo-4-(1,3-dihydroxypropan-2-ylamino)benzonitrile
CID 107276450
4-bromo-2-(1-cyanopropan-2-ylamino)benzonitrile
CID 107798003
4-bromo-2-[1-(4-bromophenyl)ethylamino]benzonitrile
CID 114901598
4-bromo-2-(1,1-difluoropropan-2-ylamino)benzonitrile
CID 107797548
2-(5-bromo-2-cyanoanilino)-N-pentan-3-ylpropanamide
CID 107798095
4-bromo-2-(methylamino)benzonitrile
CID 24903089
4-bromo-2-[1-(4-bromo-2-fluorophenyl)ethylamino]benzonitrile
CID 107797536

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-(1,3-dihydroxypropan-2-ylamino)benzonitrile?
The IUPAC name of 4-bromo-2-(1,3-dihydroxypropan-2-ylamino)benzonitrile (CID 114901948) is 4-bromo-2-(1,3-dihydroxypropan-2-ylamino)benzonitrile.
What is the SMILES notation for 4-bromo-2-(1,3-dihydroxypropan-2-ylamino)benzonitrile?
The canonical SMILES for 4-bromo-2-(1,3-dihydroxypropan-2-ylamino)benzonitrile is N#Cc1ccc(Br)cc1NC(CO)CO.
What is the InChIKey of 4-bromo-2-(1,3-dihydroxypropan-2-ylamino)benzonitrile?
The InChIKey is UNVKITSANVCTBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11BrN2O2/c11-8-2-1-7(4-12)10(3-8)13-9(5-14)6-15/h1-3,9,13-15H,5-6H2.
What are the key properties of 4-bromo-2-(1,3-dihydroxypropan-2-ylamino)benzonitrile?
4-bromo-2-(1,3-dihydroxypropan-2-ylamino)benzonitrile has a molecular weight of 271.11 g/mol, XLogP of 1.09, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-(1,3-dihydroxypropan-2-ylamino)benzonitrile is sourced from PubChem (CID 114901948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).