3-bromo-5-[(1S)-1,2-diaminoethyl]-4-hydroxybenzonitrile

C9H10BrN3O — CID 130797872

IUPAC3-bromo-5-[(1S)-1,2-diaminoethyl]-4-hydroxybenzonitrile
SMILESN#Cc1cc(Br)c(O)c([C@H](N)CN)c1
InChIInChI=1S/C9H10BrN3O/c10-7-2-5(3-11)1-6(9(7)14)8(13)4-12/h1-2,8,14H,4,12-13H2/t8-/m1/s1
InChIKeyIALUVNKAGIMYRD-MRVPVSSYSA-N
MW256.10 g/mol
LogP0.98
Rot. Bonds2

About 3-bromo-5-[(1S)-1,2-diaminoethyl]-4-hydroxybenzonitrile

3-bromo-5-[(1S)-1,2-diaminoethyl]-4-hydroxybenzonitrile (PubChem CID 130797872) has the molecular formula C9H10BrN3O and a molecular weight of 256.10 g/mol. Its IUPAC name is 3-bromo-5-[(1S)-1,2-diaminoethyl]-4-hydroxybenzonitrile.

Molecular Properties

Compound Name3-bromo-5-[(1S)-1,2-diaminoethyl]-4-hydroxybenzonitrile
PubChem CID130797872
Molecular FormulaC9H10BrN3O
Molecular Weight256.10 g/mol
Exact Mass255.00
IUPAC Name3-bromo-5-[(1S)-1,2-diaminoethyl]-4-hydroxybenzonitrile
SMILESN#Cc1cc(Br)c(O)c([C@H](N)CN)c1
InChIInChI=1S/C9H10BrN3O/c10-7-2-5(3-11)1-6(9(7)14)8(13)4-12/h1-2,8,14H,4,12-13H2/t8-/m1/s1
InChIKeyIALUVNKAGIMYRD-MRVPVSSYSA-N
XLogP0.98
TPSA96.06 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.10
LogP ≤ 50.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

3-[(1R)-1-amino-2-fluoroethyl]-5-bromo-4-hydroxybenzonitrile;hydrochloride
CID 171254455
3-[(1S)-1-aminopropyl]-5-bromo-4-hydroxybenzonitrile;hydrochloride
CID 171254443
methyl (3R)-3-amino-3-(3-bromo-5-cyano-2-hydroxyphenyl)propanoate
CID 171257790
3-[(R)-amino(cyclopropyl)methyl]-5-bromo-4-hydroxybenzonitrile
CID 131382433
3-[(S)-amino(cyclopropyl)methyl]-5-bromo-4-hydroxybenzonitrile
CID 131336404
2-bromo-6-[(1S)-1,2-diaminoethyl]-4-fluorophenol
CID 130699524
2-bromo-6-[(1S)-1,2-diaminoethyl]-4-fluorophenol;hydrochloride
CID 171257019
3-[(R)-amino(cyclohexyl)methyl]-5-bromo-4-hydroxybenzonitrile;hydrochloride
CID 171257806
3-[(1S)-1,2-diaminoethyl]-2,5-dihydroxybenzonitrile
CID 130610769
3-[(1R)-1,3-diaminopropyl]-5-fluoro-4-hydroxybenzonitrile;hydrochloride
CID 171257777
2,4-dibromo-6-[(1S)-1,3-diaminopropyl]phenol
CID 131101236
3-[(S)-amino(oxan-4-yl)methyl]-5-bromo-4-hydroxybenzonitrile;hydrochloride
CID 171254468

Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-[(1S)-1,2-diaminoethyl]-4-hydroxybenzonitrile?
The IUPAC name of 3-bromo-5-[(1S)-1,2-diaminoethyl]-4-hydroxybenzonitrile (CID 130797872) is 3-bromo-5-[(1S)-1,2-diaminoethyl]-4-hydroxybenzonitrile.
What is the SMILES notation for 3-bromo-5-[(1S)-1,2-diaminoethyl]-4-hydroxybenzonitrile?
The canonical SMILES for 3-bromo-5-[(1S)-1,2-diaminoethyl]-4-hydroxybenzonitrile is N#Cc1cc(Br)c(O)c([C@H](N)CN)c1.
What is the InChIKey of 3-bromo-5-[(1S)-1,2-diaminoethyl]-4-hydroxybenzonitrile?
The InChIKey is IALUVNKAGIMYRD-MRVPVSSYSA-N. The full InChI is InChI=1S/C9H10BrN3O/c10-7-2-5(3-11)1-6(9(7)14)8(13)4-12/h1-2,8,14H,4,12-13H2/t8-/m1/s1.
What are the key properties of 3-bromo-5-[(1S)-1,2-diaminoethyl]-4-hydroxybenzonitrile?
3-bromo-5-[(1S)-1,2-diaminoethyl]-4-hydroxybenzonitrile has a molecular weight of 256.10 g/mol, XLogP of 0.98, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-[(1S)-1,2-diaminoethyl]-4-hydroxybenzonitrile is sourced from PubChem (CID 130797872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).