3-[(1R)-1-aminopropyl]-4-hydroxy-5-nitrobenzonitrile;hydrochloride

C10H12ClN3O3 — CID 171259133

IUPAC3-[(1R)-1-aminopropyl]-4-hydroxy-5-nitrobenzonitrile;hydrochloride
SMILESCC[C@@H](N)c1cc(C#N)cc([N+](=O)[O-])c1O.Cl
InChIInChI=1S/C10H11N3O3.ClH/c1-2-8(12)7-3-6(5-11)4-9(10(7)14)13(15)16;/h3-4,8,14H,2,12H2,1H3;1H/t8-;/m1./s1
InChIKeyBSZIIEILBPITFW-DDWIOCJRSA-N
MW257.68 g/mol
LogP2.00
Rot. Bonds3

About 3-[(1R)-1-aminopropyl]-4-hydroxy-5-nitrobenzonitrile;hydrochloride

3-[(1R)-1-aminopropyl]-4-hydroxy-5-nitrobenzonitrile;hydrochloride (PubChem CID 171259133) has the molecular formula C10H12ClN3O3 and a molecular weight of 257.68 g/mol. Its IUPAC name is 3-[(1R)-1-aminopropyl]-4-hydroxy-5-nitrobenzonitrile;hydrochloride.

Molecular Properties

Compound Name3-[(1R)-1-aminopropyl]-4-hydroxy-5-nitrobenzonitrile;hydrochloride
PubChem CID171259133
Molecular FormulaC10H12ClN3O3
Molecular Weight257.68 g/mol
Exact Mass257.06
IUPAC Name3-[(1R)-1-aminopropyl]-4-hydroxy-5-nitrobenzonitrile;hydrochloride
SMILESCC[C@@H](N)c1cc(C#N)cc([N+](=O)[O-])c1O.Cl
InChIInChI=1S/C10H11N3O3.ClH/c1-2-8(12)7-3-6(5-11)4-9(10(7)14)13(15)16;/h3-4,8,14H,2,12H2,1H3;1H/t8-;/m1./s1
InChIKeyBSZIIEILBPITFW-DDWIOCJRSA-N
XLogP2.00
TPSA113.18 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.68
LogP ≤ 52.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[(1R)-1-amino-3-methylbut-3-enyl]-4-hydroxy-5-nitrobenzonitrile;hydrochloride
CID 171259188
methyl (3R)-3-amino-3-(5-cyano-2-hydroxy-3-nitrophenyl)propanoate;hydrochloride
CID 171259139
3-[(1S)-1-aminopent-4-enyl]-4-hydroxy-5-nitrobenzonitrile
CID 171255839
3-[(1S)-1-aminopropyl]-5-bromo-4-hydroxybenzonitrile;hydrochloride
CID 171254443
3-[(S)-amino(cyclohexyl)methyl]-4-hydroxy-5-nitrobenzonitrile;hydrochloride
CID 171255816
methyl (3S)-3-amino-3-(5-cyano-2-hydroxy-3-nitrophenyl)-2,2-dimethylpropanoate;hydrochloride
CID 171259141
4-hydroxy-3-nitro-5-[(1R)-1-piperazin-1-ylpropyl]benzonitrile
CID 171301996
3-[(1S)-1-aminopropyl]-4-hydroxy-5-methoxybenzonitrile;hydrochloride
CID 171254947
3-[(S)-amino(thiophen-2-yl)methyl]-4-hydroxy-5-nitrobenzonitrile
CID 171259163
4-hydroxy-3-methylsulfanyl-5-nitrobenzonitrile
CID 68725519
3-(4-azido-1,2-dihydroxybutyl)-4-hydroxy-5-nitrobenzonitrile
CID 171880630
4-bromo-2-[(1S)-1,2-diaminoethyl]-6-nitrophenol;hydrochloride
CID 171214744

Frequently Asked Questions

What is the IUPAC name of 3-[(1R)-1-aminopropyl]-4-hydroxy-5-nitrobenzonitrile;hydrochloride?
The IUPAC name of 3-[(1R)-1-aminopropyl]-4-hydroxy-5-nitrobenzonitrile;hydrochloride (CID 171259133) is 3-[(1R)-1-aminopropyl]-4-hydroxy-5-nitrobenzonitrile;hydrochloride.
What is the SMILES notation for 3-[(1R)-1-aminopropyl]-4-hydroxy-5-nitrobenzonitrile;hydrochloride?
The canonical SMILES for 3-[(1R)-1-aminopropyl]-4-hydroxy-5-nitrobenzonitrile;hydrochloride is CC[C@@H](N)c1cc(C#N)cc([N+](=O)[O-])c1O.Cl.
What is the InChIKey of 3-[(1R)-1-aminopropyl]-4-hydroxy-5-nitrobenzonitrile;hydrochloride?
The InChIKey is BSZIIEILBPITFW-DDWIOCJRSA-N. The full InChI is InChI=1S/C10H11N3O3.ClH/c1-2-8(12)7-3-6(5-11)4-9(10(7)14)13(15)16;/h3-4,8,14H,2,12H2,1H3;1H/t8-;/m1./s1.
What are the key properties of 3-[(1R)-1-aminopropyl]-4-hydroxy-5-nitrobenzonitrile;hydrochloride?
3-[(1R)-1-aminopropyl]-4-hydroxy-5-nitrobenzonitrile;hydrochloride has a molecular weight of 257.68 g/mol, XLogP of 2.00, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1R)-1-aminopropyl]-4-hydroxy-5-nitrobenzonitrile;hydrochloride is sourced from PubChem (CID 171259133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).