3-[(S)-amino(cyclohexyl)methyl]-4-hydroxy-5-nitrobenzonitrile;hydrochloride

C14H18ClN3O3 — CID 171255816

IUPAC3-[(S)-amino(cyclohexyl)methyl]-4-hydroxy-5-nitrobenzonitrile;hydrochloride
SMILESCl.N#Cc1cc([C@@H](N)C2CCCCC2)c(O)c([N+](=O)[O-])c1
InChIInChI=1S/C14H17N3O3.ClH/c15-8-9-6-11(14(18)12(7-9)17(19)20)13(16)10-4-2-1-3-5-10;/h6-7,10,13,18H,1-5,16H2;1H/t13-;/m0./s1
InChIKeyNHGDAFHUHTULEM-ZOWNYOTGSA-N
MW311.77 g/mol
LogP3.17
Rot. Bonds3

About 3-[(S)-amino(cyclohexyl)methyl]-4-hydroxy-5-nitrobenzonitrile;hydrochloride

3-[(S)-amino(cyclohexyl)methyl]-4-hydroxy-5-nitrobenzonitrile;hydrochloride (PubChem CID 171255816) has the molecular formula C14H18ClN3O3 and a molecular weight of 311.77 g/mol. Its IUPAC name is 3-[(S)-amino(cyclohexyl)methyl]-4-hydroxy-5-nitrobenzonitrile;hydrochloride.

Molecular Properties

Compound Name3-[(S)-amino(cyclohexyl)methyl]-4-hydroxy-5-nitrobenzonitrile;hydrochloride
PubChem CID171255816
Molecular FormulaC14H18ClN3O3
Molecular Weight311.77 g/mol
Exact Mass311.10
IUPAC Name3-[(S)-amino(cyclohexyl)methyl]-4-hydroxy-5-nitrobenzonitrile;hydrochloride
SMILESCl.N#Cc1cc([C@@H](N)C2CCCCC2)c(O)c([N+](=O)[O-])c1
InChIInChI=1S/C14H17N3O3.ClH/c15-8-9-6-11(14(18)12(7-9)17(19)20)13(16)10-4-2-1-3-5-10;/h6-7,10,13,18H,1-5,16H2;1H/t13-;/m0./s1
InChIKeyNHGDAFHUHTULEM-ZOWNYOTGSA-N
XLogP3.17
TPSA113.18 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.77
LogP ≤ 53.17
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-[(R)-amino(cyclohexyl)methyl]-5-bromo-4-hydroxybenzonitrile;hydrochloride
CID 171257806
2-[(S)-amino(cyclohexyl)methyl]-4-fluoro-6-nitrophenol
CID 171255475
3-[(R)-amino(cyclohexyl)methyl]-5-fluoro-4-hydroxybenzonitrile;hydrochloride
CID 171257762
3-[(S)-cyclopentyl(piperazin-1-yl)methyl]-4-hydroxy-5-nitrobenzonitrile
CID 171299532
3-[(S)-amino(cyclopentyl)methyl]-5-fluoro-4-hydroxybenzonitrile
CID 171254416
3-[(1R)-1-aminopropyl]-4-hydroxy-5-nitrobenzonitrile;hydrochloride
CID 171259133
3-[(S)-amino(cyclopentyl)methyl]-4-hydroxy-5-methoxybenzonitrile
CID 171254969
3-[(R)-amino(cyclopropyl)methyl]-5-bromo-4-hydroxybenzonitrile
CID 131382433
3-[(S)-amino(cyclopropyl)methyl]-5-bromo-4-hydroxybenzonitrile
CID 131336404
5-[(R)-amino(cyclopentyl)methyl]-3-nitrobenzene-1,2-diol;hydrochloride
CID 171200370
3-[(S)-amino(oxan-4-yl)methyl]-5-bromo-4-hydroxybenzonitrile;hydrochloride
CID 171254468
3-[(1R)-1-amino-3-methylbut-3-enyl]-4-hydroxy-5-nitrobenzonitrile;hydrochloride
CID 171259188

Frequently Asked Questions

What is the IUPAC name of 3-[(S)-amino(cyclohexyl)methyl]-4-hydroxy-5-nitrobenzonitrile;hydrochloride?
The IUPAC name of 3-[(S)-amino(cyclohexyl)methyl]-4-hydroxy-5-nitrobenzonitrile;hydrochloride (CID 171255816) is 3-[(S)-amino(cyclohexyl)methyl]-4-hydroxy-5-nitrobenzonitrile;hydrochloride.
What is the SMILES notation for 3-[(S)-amino(cyclohexyl)methyl]-4-hydroxy-5-nitrobenzonitrile;hydrochloride?
The canonical SMILES for 3-[(S)-amino(cyclohexyl)methyl]-4-hydroxy-5-nitrobenzonitrile;hydrochloride is Cl.N#Cc1cc([C@@H](N)C2CCCCC2)c(O)c([N+](=O)[O-])c1.
What is the InChIKey of 3-[(S)-amino(cyclohexyl)methyl]-4-hydroxy-5-nitrobenzonitrile;hydrochloride?
The InChIKey is NHGDAFHUHTULEM-ZOWNYOTGSA-N. The full InChI is InChI=1S/C14H17N3O3.ClH/c15-8-9-6-11(14(18)12(7-9)17(19)20)13(16)10-4-2-1-3-5-10;/h6-7,10,13,18H,1-5,16H2;1H/t13-;/m0./s1.
What are the key properties of 3-[(S)-amino(cyclohexyl)methyl]-4-hydroxy-5-nitrobenzonitrile;hydrochloride?
3-[(S)-amino(cyclohexyl)methyl]-4-hydroxy-5-nitrobenzonitrile;hydrochloride has a molecular weight of 311.77 g/mol, XLogP of 3.17, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(S)-amino(cyclohexyl)methyl]-4-hydroxy-5-nitrobenzonitrile;hydrochloride is sourced from PubChem (CID 171255816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).