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

C10H11BrN2O2 — CID 107276450

IUPAC2-bromo-4-(1,3-dihydroxypropan-2-ylamino)benzonitrile
SMILESN#Cc1ccc(NC(CO)CO)cc1Br
InChIInChI=1S/C10H11BrN2O2/c11-10-3-8(2-1-7(10)4-12)13-9(5-14)6-15/h1-3,9,13-15H,5-6H2
InChIKeyIJZQPQWKLZUEAR-UHFFFAOYSA-N
MW271.11 g/mol
LogP1.09
Rot. Bonds4

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

2-bromo-4-(1,3-dihydroxypropan-2-ylamino)benzonitrile (PubChem CID 107276450) has the molecular formula C10H11BrN2O2 and a molecular weight of 271.11 g/mol. Its IUPAC name is 2-bromo-4-(1,3-dihydroxypropan-2-ylamino)benzonitrile.

Molecular Properties

Compound Name2-bromo-4-(1,3-dihydroxypropan-2-ylamino)benzonitrile
PubChem CID107276450
Molecular FormulaC10H11BrN2O2
Molecular Weight271.11 g/mol
Exact Mass270.00
IUPAC Name2-bromo-4-(1,3-dihydroxypropan-2-ylamino)benzonitrile
SMILESN#Cc1ccc(NC(CO)CO)cc1Br
InChIInChI=1S/C10H11BrN2O2/c11-10-3-8(2-1-7(10)4-12)13-9(5-14)6-15/h1-3,9,13-15H,5-6H2
InChIKeyIJZQPQWKLZUEAR-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

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Related Compounds

2-bromo-4-[(1-hydroxy-4,4-dimethylpentan-3-yl)amino]benzonitrile
CID 114176994
4-bromo-2-(1,3-dihydroxypropan-2-ylamino)benzonitrile
CID 114901948
2-bromo-4-(dicyclopropylmethylamino)benzonitrile
CID 107276087
4-[(1-amino-3-methylbutan-2-yl)amino]-2-bromobenzonitrile
CID 107280757
2-bromo-4-[(2-ethyl-4-hydroxybutyl)amino]benzonitrile
CID 107276540
2-bromo-4-(2-ethylbutylamino)benzonitrile
CID 107276756
2-bromo-4-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]benzonitrile
CID 107865829
2-bromo-4-[(2,2-difluoro-3-hydroxypropyl)amino]benzonitrile
CID 106172235
2-(3-bromo-4-cyanoanilino)-2-cyclohepta-2,4,6-trien-1-ylacetic acid
CID 123484291
2-(3-bromo-4-cyanoanilino)-N-cyclopropylpropanamide
CID 107276659
2-bromo-4-(1-thiophen-2-ylpropylamino)benzonitrile
CID 107276105
2-bromo-4-[(2-hydroxy-2-phenylethyl)amino]benzonitrile
CID 107280291

Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-(1,3-dihydroxypropan-2-ylamino)benzonitrile?
The IUPAC name of 2-bromo-4-(1,3-dihydroxypropan-2-ylamino)benzonitrile (CID 107276450) is 2-bromo-4-(1,3-dihydroxypropan-2-ylamino)benzonitrile.
What is the SMILES notation for 2-bromo-4-(1,3-dihydroxypropan-2-ylamino)benzonitrile?
The canonical SMILES for 2-bromo-4-(1,3-dihydroxypropan-2-ylamino)benzonitrile is N#Cc1ccc(NC(CO)CO)cc1Br.
What is the InChIKey of 2-bromo-4-(1,3-dihydroxypropan-2-ylamino)benzonitrile?
The InChIKey is IJZQPQWKLZUEAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11BrN2O2/c11-10-3-8(2-1-7(10)4-12)13-9(5-14)6-15/h1-3,9,13-15H,5-6H2.
What are the key properties of 2-bromo-4-(1,3-dihydroxypropan-2-ylamino)benzonitrile?
2-bromo-4-(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 2-bromo-4-(1,3-dihydroxypropan-2-ylamino)benzonitrile is sourced from PubChem (CID 107276450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).