3-[(1R)-1-amino-3-methylbut-3-enyl]-4-hydroxy-5-nitrobenzonitrile;hydrochloride

C12H14ClN3O3 — CID 171259188

IUPAC3-[(1R)-1-amino-3-methylbut-3-enyl]-4-hydroxy-5-nitrobenzonitrile;hydrochloride
SMILESC=C(C)C[C@@H](N)c1cc(C#N)cc([N+](=O)[O-])c1O.Cl
InChIInChI=1S/C12H13N3O3.ClH/c1-7(2)3-10(14)9-4-8(6-13)5-11(12(9)16)15(17)18;/h4-5,10,16H,1,3,14H2,2H3;1H/t10-;/m1./s1
InChIKeyDTEJCLWJIXVAQQ-HNCPQSOCSA-N
MW283.72 g/mol
LogP2.56
Rot. Bonds4

About 3-[(1R)-1-amino-3-methylbut-3-enyl]-4-hydroxy-5-nitrobenzonitrile;hydrochloride

3-[(1R)-1-amino-3-methylbut-3-enyl]-4-hydroxy-5-nitrobenzonitrile;hydrochloride (PubChem CID 171259188) has the molecular formula C12H14ClN3O3 and a molecular weight of 283.72 g/mol. Its IUPAC name is 3-[(1R)-1-amino-3-methylbut-3-enyl]-4-hydroxy-5-nitrobenzonitrile;hydrochloride.

Molecular Properties

Compound Name3-[(1R)-1-amino-3-methylbut-3-enyl]-4-hydroxy-5-nitrobenzonitrile;hydrochloride
PubChem CID171259188
Molecular FormulaC12H14ClN3O3
Molecular Weight283.72 g/mol
Exact Mass283.07
IUPAC Name3-[(1R)-1-amino-3-methylbut-3-enyl]-4-hydroxy-5-nitrobenzonitrile;hydrochloride
SMILESC=C(C)C[C@@H](N)c1cc(C#N)cc([N+](=O)[O-])c1O.Cl
InChIInChI=1S/C12H13N3O3.ClH/c1-7(2)3-10(14)9-4-8(6-13)5-11(12(9)16)15(17)18;/h4-5,10,16H,1,3,14H2,2H3;1H/t10-;/m1./s1
InChIKeyDTEJCLWJIXVAQQ-HNCPQSOCSA-N
XLogP2.56
TPSA113.18 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.72
LogP ≤ 52.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', '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-aminopropyl]-4-hydroxy-5-nitrobenzonitrile;hydrochloride
CID 171259133
methyl (3R)-3-amino-3-(5-cyano-2-hydroxy-3-nitrophenyl)propanoate;hydrochloride
CID 171259139
2-[(1R)-1-amino-3-methylbut-3-enyl]-4-fluoro-6-nitrophenol;hydrochloride
CID 171258847
3-[(1S)-1-aminopent-4-enyl]-4-hydroxy-5-nitrobenzonitrile
CID 171255839
2-[(1S)-1-amino-3-methylbut-3-enyl]-6-bromo-4-nitrophenol;hydrochloride
CID 171232927
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
3-amino-4-hydroxy-5-propan-2-ylbenzonitrile;4-hydroxy-3-nitro-5-prop-1-en-2-ylbenzonitrile
CID 161010147
3-[(S)-amino(thiophen-2-yl)methyl]-4-hydroxy-5-nitrobenzonitrile
CID 171259163
4-[(1S)-1-amino-3-methylbut-3-enyl]-2-nitrophenol;hydrochloride
CID 171219491
(1R)-1-(5-chloro-2-nitrophenyl)-3-methylbut-3-en-1-amine
CID 171206413
4-[(1R)-1-amino-3-methylbut-3-enyl]-2-nitrophenol;hydrochloride
CID 171199963

Frequently Asked Questions

What is the IUPAC name of 3-[(1R)-1-amino-3-methylbut-3-enyl]-4-hydroxy-5-nitrobenzonitrile;hydrochloride?
The IUPAC name of 3-[(1R)-1-amino-3-methylbut-3-enyl]-4-hydroxy-5-nitrobenzonitrile;hydrochloride (CID 171259188) is 3-[(1R)-1-amino-3-methylbut-3-enyl]-4-hydroxy-5-nitrobenzonitrile;hydrochloride.
What is the SMILES notation for 3-[(1R)-1-amino-3-methylbut-3-enyl]-4-hydroxy-5-nitrobenzonitrile;hydrochloride?
The canonical SMILES for 3-[(1R)-1-amino-3-methylbut-3-enyl]-4-hydroxy-5-nitrobenzonitrile;hydrochloride is C=C(C)C[C@@H](N)c1cc(C#N)cc([N+](=O)[O-])c1O.Cl.
What is the InChIKey of 3-[(1R)-1-amino-3-methylbut-3-enyl]-4-hydroxy-5-nitrobenzonitrile;hydrochloride?
The InChIKey is DTEJCLWJIXVAQQ-HNCPQSOCSA-N. The full InChI is InChI=1S/C12H13N3O3.ClH/c1-7(2)3-10(14)9-4-8(6-13)5-11(12(9)16)15(17)18;/h4-5,10,16H,1,3,14H2,2H3;1H/t10-;/m1./s1.
What are the key properties of 3-[(1R)-1-amino-3-methylbut-3-enyl]-4-hydroxy-5-nitrobenzonitrile;hydrochloride?
3-[(1R)-1-amino-3-methylbut-3-enyl]-4-hydroxy-5-nitrobenzonitrile;hydrochloride has a molecular weight of 283.72 g/mol, XLogP of 2.56, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1R)-1-amino-3-methylbut-3-enyl]-4-hydroxy-5-nitrobenzonitrile;hydrochloride is sourced from PubChem (CID 171259188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).