3-amino-4-hydroxy-5-propan-2-ylbenzonitrile;4-hydroxy-3-nitro-5-prop-1-en-2-ylbenzonitrile

C20H20N4O4 — CID 161010147

IUPAC3-amino-4-hydroxy-5-propan-2-ylbenzonitrile;4-hydroxy-3-nitro-5-prop-1-en-2-ylbenzonitrile
SMILESC=C(C)c1cc(C#N)cc([N+](=O)[O-])c1O.CC(C)c1cc(C#N)cc(N)c1O
InChIInChI=1S/C10H8N2O3.C10H12N2O/c1-6(2)8-3-7(5-11)4-9(10(8)13)12(14)15;1-6(2)8-3-7(5-11)4-9(12)10(8)13/h3-4,13H,1H2,2H3;3-4,6,13H,12H2,1-2H3
InChIKeyTXAJJAHERNBNLA-UHFFFAOYSA-N
MW380.40 g/mol
LogP4.17
Rot. Bonds3

About 3-amino-4-hydroxy-5-propan-2-ylbenzonitrile;4-hydroxy-3-nitro-5-prop-1-en-2-ylbenzonitrile

3-amino-4-hydroxy-5-propan-2-ylbenzonitrile;4-hydroxy-3-nitro-5-prop-1-en-2-ylbenzonitrile (PubChem CID 161010147) has the molecular formula C20H20N4O4 and a molecular weight of 380.40 g/mol. Its IUPAC name is 3-amino-4-hydroxy-5-propan-2-ylbenzonitrile;4-hydroxy-3-nitro-5-prop-1-en-2-ylbenzonitrile.

Molecular Properties

Compound Name3-amino-4-hydroxy-5-propan-2-ylbenzonitrile;4-hydroxy-3-nitro-5-prop-1-en-2-ylbenzonitrile
PubChem CID161010147
Molecular FormulaC20H20N4O4
Molecular Weight380.40 g/mol
Exact Mass380.15
IUPAC Name3-amino-4-hydroxy-5-propan-2-ylbenzonitrile;4-hydroxy-3-nitro-5-prop-1-en-2-ylbenzonitrile
SMILESC=C(C)c1cc(C#N)cc([N+](=O)[O-])c1O.CC(C)c1cc(C#N)cc(N)c1O
InChIInChI=1S/C10H8N2O3.C10H12N2O/c1-6(2)8-3-7(5-11)4-9(10(8)13)12(14)15;1-6(2)8-3-7(5-11)4-9(12)10(8)13/h3-4,13H,1H2,2H3;3-4,6,13H,12H2,1-2H3
InChIKeyTXAJJAHERNBNLA-UHFFFAOYSA-N
XLogP4.17
TPSA157.20 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.40
LogP ≤ 54.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'catechol', '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
3-[(1R)-1-aminopropyl]-4-hydroxy-5-nitrobenzonitrile;hydrochloride
CID 171259133
4-hydroxy-3-methylsulfanyl-5-nitrobenzonitrile
CID 68725519
3-[(1S)-1-aminopent-4-enyl]-4-hydroxy-5-nitrobenzonitrile
CID 171255839
4-propan-2-yl-3-prop-1-en-2-ylbenzonitrile
CID 177368141
methyl (3R)-3-amino-3-(5-cyano-2-hydroxy-3-nitrophenyl)propanoate;hydrochloride
CID 171259139
(4-amino-5-nitro-2-propan-2-ylphenyl) thiocyanate
CID 22572913
methyl (3S)-3-amino-3-(5-cyano-2-hydroxy-3-nitrophenyl)-2,2-dimethylpropanoate;hydrochloride
CID 171259141
4-hydroxy-3-nitro-5-[(1S)-1-piperazin-1-ylprop-2-enyl]benzonitrile
CID 171299518
3-[(S)-amino(thiophen-2-yl)methyl]-4-hydroxy-5-nitrobenzonitrile
CID 171259163
3-[(S)-amino(cyclohexyl)methyl]-4-hydroxy-5-nitrobenzonitrile;hydrochloride
CID 171255816
3,5-diamino-4-hydroxybenzonitrile
CID 121474242

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-hydroxy-5-propan-2-ylbenzonitrile;4-hydroxy-3-nitro-5-prop-1-en-2-ylbenzonitrile?
The IUPAC name of 3-amino-4-hydroxy-5-propan-2-ylbenzonitrile;4-hydroxy-3-nitro-5-prop-1-en-2-ylbenzonitrile (CID 161010147) is 3-amino-4-hydroxy-5-propan-2-ylbenzonitrile;4-hydroxy-3-nitro-5-prop-1-en-2-ylbenzonitrile.
What is the SMILES notation for 3-amino-4-hydroxy-5-propan-2-ylbenzonitrile;4-hydroxy-3-nitro-5-prop-1-en-2-ylbenzonitrile?
The canonical SMILES for 3-amino-4-hydroxy-5-propan-2-ylbenzonitrile;4-hydroxy-3-nitro-5-prop-1-en-2-ylbenzonitrile is C=C(C)c1cc(C#N)cc([N+](=O)[O-])c1O.CC(C)c1cc(C#N)cc(N)c1O.
What is the InChIKey of 3-amino-4-hydroxy-5-propan-2-ylbenzonitrile;4-hydroxy-3-nitro-5-prop-1-en-2-ylbenzonitrile?
The InChIKey is TXAJJAHERNBNLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8N2O3.C10H12N2O/c1-6(2)8-3-7(5-11)4-9(10(8)13)12(14)15;1-6(2)8-3-7(5-11)4-9(12)10(8)13/h3-4,13H,1H2,2H3;3-4,6,13H,12H2,1-2H3.
What are the key properties of 3-amino-4-hydroxy-5-propan-2-ylbenzonitrile;4-hydroxy-3-nitro-5-prop-1-en-2-ylbenzonitrile?
3-amino-4-hydroxy-5-propan-2-ylbenzonitrile;4-hydroxy-3-nitro-5-prop-1-en-2-ylbenzonitrile has a molecular weight of 380.40 g/mol, XLogP of 4.17, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-hydroxy-5-propan-2-ylbenzonitrile;4-hydroxy-3-nitro-5-prop-1-en-2-ylbenzonitrile is sourced from PubChem (CID 161010147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).