3-amino-4-(2-hydroxybutyl)-2-nitrophenol

C10H14N2O4 — CID 67708781

IUPAC3-amino-4-(2-hydroxybutyl)-2-nitrophenol
SMILESCCC(O)Cc1ccc(O)c([N+](=O)[O-])c1N
InChIInChI=1S/C10H14N2O4/c1-2-7(13)5-6-3-4-8(14)10(9(6)11)12(15)16/h3-4,7,13-14H,2,5,11H2,1H3
InChIKeyVQSNUZVIHGBNIQ-UHFFFAOYSA-N
MW226.23 g/mol
LogP1.20
Rot. Bonds4

About 3-amino-4-(2-hydroxybutyl)-2-nitrophenol

3-amino-4-(2-hydroxybutyl)-2-nitrophenol (PubChem CID 67708781) has the molecular formula C10H14N2O4 and a molecular weight of 226.23 g/mol. Its IUPAC name is 3-amino-4-(2-hydroxybutyl)-2-nitrophenol.

Molecular Properties

Compound Name3-amino-4-(2-hydroxybutyl)-2-nitrophenol
PubChem CID67708781
Molecular FormulaC10H14N2O4
Molecular Weight226.23 g/mol
Exact Mass226.10
IUPAC Name3-amino-4-(2-hydroxybutyl)-2-nitrophenol
SMILESCCC(O)Cc1ccc(O)c([N+](=O)[O-])c1N
InChIInChI=1S/C10H14N2O4/c1-2-7(13)5-6-3-4-8(14)10(9(6)11)12(15)16/h3-4,7,13-14H,2,5,11H2,1H3
InChIKeyVQSNUZVIHGBNIQ-UHFFFAOYSA-N
XLogP1.20
TPSA109.62 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.23
LogP ≤ 51.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', '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

2-(3-amino-4-ethyl-2-nitrophenyl)ethanol
CID 142998894
(2R)-1-(2-amino-4-chlorophenyl)butan-2-ol
CID 67017142
3-(3-amino-6-hydroxy-2-nitrophenyl)propane-1,1-diol
CID 91885307
2-nitro-3-nitrosobenzene-1,4-diol
CID 150129256
lead(2+);2-nitrobenzene-1,3-diol
CID 21125062
1-[4,5-diamino-3-(2-hydroxypropyl)-2-nitrophenyl]propan-2-ol
CID 154107441
3-(2-ethyl-4-nitrophenyl)-2-hydroxypropanoic acid
CID 91138136
ethyl 4-(3-hydroxy-2-nitrophenyl)butanoate
CID 125496350
1-(6-nitroquinolin-2-yl)butan-2-ol
CID 63201553
3-(2-hydroxybutylamino)-2-nitrobenzoic acid
CID 114093693
7-methyl-1-nitronaphthalen-2-ol
CID 170439338
4-[(2S)-2-hydroxybutyl]benzene-1,2-diol
CID 130427556

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-(2-hydroxybutyl)-2-nitrophenol?
The IUPAC name of 3-amino-4-(2-hydroxybutyl)-2-nitrophenol (CID 67708781) is 3-amino-4-(2-hydroxybutyl)-2-nitrophenol.
What is the SMILES notation for 3-amino-4-(2-hydroxybutyl)-2-nitrophenol?
The canonical SMILES for 3-amino-4-(2-hydroxybutyl)-2-nitrophenol is CCC(O)Cc1ccc(O)c([N+](=O)[O-])c1N.
What is the InChIKey of 3-amino-4-(2-hydroxybutyl)-2-nitrophenol?
The InChIKey is VQSNUZVIHGBNIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N2O4/c1-2-7(13)5-6-3-4-8(14)10(9(6)11)12(15)16/h3-4,7,13-14H,2,5,11H2,1H3.
What are the key properties of 3-amino-4-(2-hydroxybutyl)-2-nitrophenol?
3-amino-4-(2-hydroxybutyl)-2-nitrophenol has a molecular weight of 226.23 g/mol, XLogP of 1.20, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-(2-hydroxybutyl)-2-nitrophenol is sourced from PubChem (CID 67708781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).