3-[(S)-amino(cyclopropyl)methyl]-5-bromo-4-hydroxybenzonitrile

C11H11BrN2O — CID 131336404

IUPAC3-[(S)-amino(cyclopropyl)methyl]-5-bromo-4-hydroxybenzonitrile
SMILESN#Cc1cc(Br)c(O)c([C@@H](N)C2CC2)c1
InChIInChI=1S/C11H11BrN2O/c12-9-4-6(5-13)3-8(11(9)15)10(14)7-1-2-7/h3-4,7,10,15H,1-2,14H2/t10-/m0/s1
InChIKeyZDZNKTDHYVCZHW-JTQLQIEISA-N
MW267.13 g/mol
LogP2.44
Rot. Bonds2

About 3-[(S)-amino(cyclopropyl)methyl]-5-bromo-4-hydroxybenzonitrile

3-[(S)-amino(cyclopropyl)methyl]-5-bromo-4-hydroxybenzonitrile (PubChem CID 131336404) has the molecular formula C11H11BrN2O and a molecular weight of 267.13 g/mol. Its IUPAC name is 3-[(S)-amino(cyclopropyl)methyl]-5-bromo-4-hydroxybenzonitrile.

Molecular Properties

Compound Name3-[(S)-amino(cyclopropyl)methyl]-5-bromo-4-hydroxybenzonitrile
PubChem CID131336404
Molecular FormulaC11H11BrN2O
Molecular Weight267.13 g/mol
Exact Mass266.01
IUPAC Name3-[(S)-amino(cyclopropyl)methyl]-5-bromo-4-hydroxybenzonitrile
SMILESN#Cc1cc(Br)c(O)c([C@@H](N)C2CC2)c1
InChIInChI=1S/C11H11BrN2O/c12-9-4-6(5-13)3-8(11(9)15)10(14)7-1-2-7/h3-4,7,10,15H,1-2,14H2/t10-/m0/s1
InChIKeyZDZNKTDHYVCZHW-JTQLQIEISA-N
XLogP2.44
TPSA70.04 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.13
LogP ≤ 52.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[(R)-amino(cyclopropyl)methyl]-5-bromo-4-hydroxybenzonitrile
CID 131382433
3-[(R)-amino(cyclohexyl)methyl]-5-bromo-4-hydroxybenzonitrile;hydrochloride
CID 171257806
3-[(S)-amino(oxan-4-yl)methyl]-5-bromo-4-hydroxybenzonitrile;hydrochloride
CID 171254468
2-[(S)-amino(cyclopropyl)methyl]-4,6-dibromophenol;hydrochloride
CID 171217183
3-[(S)-amino(cyclopropyl)methyl]-4-hydroxy-5-methoxybenzonitrile;hydrochloride
CID 171254966
3-[(S)-amino(cyclopentyl)methyl]-5-fluoro-4-hydroxybenzonitrile
CID 171254416
2-[(R)-amino(cyclobutyl)methyl]-4,6-dibromophenol
CID 131534565
3-bromo-5-[(1S)-1,2-diaminoethyl]-4-hydroxybenzonitrile
CID 130797872
3-[(R)-amino(cyclopropyl)methyl]-4-hydroxybenzonitrile
CID 55263376
3-[(R)-amino(cyclohexyl)methyl]-5-fluoro-4-hydroxybenzonitrile;hydrochloride
CID 171257762
3-bromo-5-[(R)-cyclopropyl(piperazin-1-yl)methyl]-4-hydroxybenzonitrile;dihydrochloride
CID 171301329
3-bromo-5-[(S)-cyclopropyl(piperazin-1-yl)methyl]-4-hydroxybenzonitrile;dihydrochloride
CID 171298849

Frequently Asked Questions

What is the IUPAC name of 3-[(S)-amino(cyclopropyl)methyl]-5-bromo-4-hydroxybenzonitrile?
The IUPAC name of 3-[(S)-amino(cyclopropyl)methyl]-5-bromo-4-hydroxybenzonitrile (CID 131336404) is 3-[(S)-amino(cyclopropyl)methyl]-5-bromo-4-hydroxybenzonitrile.
What is the SMILES notation for 3-[(S)-amino(cyclopropyl)methyl]-5-bromo-4-hydroxybenzonitrile?
The canonical SMILES for 3-[(S)-amino(cyclopropyl)methyl]-5-bromo-4-hydroxybenzonitrile is N#Cc1cc(Br)c(O)c([C@@H](N)C2CC2)c1.
What is the InChIKey of 3-[(S)-amino(cyclopropyl)methyl]-5-bromo-4-hydroxybenzonitrile?
The InChIKey is ZDZNKTDHYVCZHW-JTQLQIEISA-N. The full InChI is InChI=1S/C11H11BrN2O/c12-9-4-6(5-13)3-8(11(9)15)10(14)7-1-2-7/h3-4,7,10,15H,1-2,14H2/t10-/m0/s1.
What are the key properties of 3-[(S)-amino(cyclopropyl)methyl]-5-bromo-4-hydroxybenzonitrile?
3-[(S)-amino(cyclopropyl)methyl]-5-bromo-4-hydroxybenzonitrile has a molecular weight of 267.13 g/mol, XLogP of 2.44, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(S)-amino(cyclopropyl)methyl]-5-bromo-4-hydroxybenzonitrile is sourced from PubChem (CID 131336404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).