3-[(1S)-1,2-diaminoethyl]-2,5-dihydroxybenzonitrile

C9H11N3O2 — CID 130610769

IUPAC3-[(1S)-1,2-diaminoethyl]-2,5-dihydroxybenzonitrile
SMILESN#Cc1cc(O)cc([C@H](N)CN)c1O
InChIInChI=1S/C9H11N3O2/c10-3-5-1-6(13)2-7(9(5)14)8(12)4-11/h1-2,8,13-14H,4,11-12H2/t8-/m1/s1
InChIKeyXSYRVOIKPAWKLL-MRVPVSSYSA-N
MW193.21 g/mol
LogP-0.07
Rot. Bonds2

About 3-[(1S)-1,2-diaminoethyl]-2,5-dihydroxybenzonitrile

3-[(1S)-1,2-diaminoethyl]-2,5-dihydroxybenzonitrile (PubChem CID 130610769) has the molecular formula C9H11N3O2 and a molecular weight of 193.21 g/mol. Its IUPAC name is 3-[(1S)-1,2-diaminoethyl]-2,5-dihydroxybenzonitrile.

Molecular Properties

Compound Name3-[(1S)-1,2-diaminoethyl]-2,5-dihydroxybenzonitrile
PubChem CID130610769
Molecular FormulaC9H11N3O2
Molecular Weight193.21 g/mol
Exact Mass193.09
IUPAC Name3-[(1S)-1,2-diaminoethyl]-2,5-dihydroxybenzonitrile
SMILESN#Cc1cc(O)cc([C@H](N)CN)c1O
InChIInChI=1S/C9H11N3O2/c10-3-5-1-6(13)2-7(9(5)14)8(12)4-11/h1-2,8,13-14H,4,11-12H2/t8-/m1/s1
InChIKeyXSYRVOIKPAWKLL-MRVPVSSYSA-N
XLogP-0.07
TPSA116.29 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.21
LogP ≤ 5-0.07
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-bromo-5-[(1S)-1,2-diaminoethyl]-4-hydroxybenzonitrile
CID 130797872
2-[(1S)-1,2-diaminoethyl]-4-fluorobenzonitrile
CID 66516228
2-[(1S)-1-aminopropyl]-4-hydroxybenzonitrile
CID 130642076
2-[(1R)-1,2-diaminoethyl]benzene-1,3,5-triol;hydrochloride
CID 171236660
4-bromo-2-chloro-6-[(1R)-1,2-diaminoethyl]phenol;hydrochloride
CID 171253275
2-[(1S)-1,2-diaminoethyl]-4-iodo-6-methylphenol
CID 131026853
4-amino-3-(1,2-diaminoethyl)phenol
CID 55283127
2-bromo-4-[(1R)-1,2-diaminoethyl]benzonitrile
CID 130741286
3-(difluoromethyl)-2-hydroxy-5-propan-2-ylbenzonitrile
CID 117301023
3-(1-aminoethyl)-5-fluoro-2-hydroxybenzonitrile
CID 130062616
4-bromo-2-[(1S)-1,2-diaminoethyl]-6-nitrophenol;hydrochloride
CID 171214744
3-[(1R)-1-amino-2-cyanoethyl]-2-hydroxybenzonitrile
CID 55262773

Frequently Asked Questions

What is the IUPAC name of 3-[(1S)-1,2-diaminoethyl]-2,5-dihydroxybenzonitrile?
The IUPAC name of 3-[(1S)-1,2-diaminoethyl]-2,5-dihydroxybenzonitrile (CID 130610769) is 3-[(1S)-1,2-diaminoethyl]-2,5-dihydroxybenzonitrile.
What is the SMILES notation for 3-[(1S)-1,2-diaminoethyl]-2,5-dihydroxybenzonitrile?
The canonical SMILES for 3-[(1S)-1,2-diaminoethyl]-2,5-dihydroxybenzonitrile is N#Cc1cc(O)cc([C@H](N)CN)c1O.
What is the InChIKey of 3-[(1S)-1,2-diaminoethyl]-2,5-dihydroxybenzonitrile?
The InChIKey is XSYRVOIKPAWKLL-MRVPVSSYSA-N. The full InChI is InChI=1S/C9H11N3O2/c10-3-5-1-6(13)2-7(9(5)14)8(12)4-11/h1-2,8,13-14H,4,11-12H2/t8-/m1/s1.
What are the key properties of 3-[(1S)-1,2-diaminoethyl]-2,5-dihydroxybenzonitrile?
3-[(1S)-1,2-diaminoethyl]-2,5-dihydroxybenzonitrile has a molecular weight of 193.21 g/mol, XLogP of -0.07, 2 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1S)-1,2-diaminoethyl]-2,5-dihydroxybenzonitrile is sourced from PubChem (CID 130610769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).