2-amino-3-(4-hydroxy-3-nitrophenyl)propanoic acid;phenol

C15H16N2O6 — CID 175513731

IUPAC2-amino-3-(4-hydroxy-3-nitrophenyl)propanoic acid;phenol
SMILESNC(Cc1ccc(O)c([N+](=O)[O-])c1)C(=O)O.Oc1ccccc1
InChIInChI=1S/C9H10N2O5.C6H6O/c10-6(9(13)14)3-5-1-2-8(12)7(4-5)11(15)16;7-6-4-2-1-3-5-6/h1-2,4,6,12H,3,10H2,(H,13,14);1-5,7H
InChIKeyBTQCKHPOWZWLOE-UHFFFAOYSA-N
MW320.30 g/mol
LogP1.65
Rot. Bonds4

About 2-amino-3-(4-hydroxy-3-nitrophenyl)propanoic acid;phenol

2-amino-3-(4-hydroxy-3-nitrophenyl)propanoic acid;phenol (PubChem CID 175513731) has the molecular formula C15H16N2O6 and a molecular weight of 320.30 g/mol. Its IUPAC name is 2-amino-3-(4-hydroxy-3-nitrophenyl)propanoic acid;phenol.

Molecular Properties

Compound Name2-amino-3-(4-hydroxy-3-nitrophenyl)propanoic acid;phenol
PubChem CID175513731
Molecular FormulaC15H16N2O6
Molecular Weight320.30 g/mol
Exact Mass320.10
IUPAC Name2-amino-3-(4-hydroxy-3-nitrophenyl)propanoic acid;phenol
SMILESNC(Cc1ccc(O)c([N+](=O)[O-])c1)C(=O)O.Oc1ccccc1
InChIInChI=1S/C9H10N2O5.C6H6O/c10-6(9(13)14)3-5-1-2-8(12)7(4-5)11(15)16;7-6-4-2-1-3-5-6/h1-2,4,6,12H,3,10H2,(H,13,14);1-5,7H
InChIKeyBTQCKHPOWZWLOE-UHFFFAOYSA-N
XLogP1.65
TPSA146.92 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.30
LogP ≤ 51.65
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-amino-3-(3-amino-4-hydroxyphenyl)propanoic acid;(2S)-2-amino-3-(3-azido-4-hydroxyphenyl)propanoic acid;(2S)-2-amino-3-(4-hydroxy-3-nitrophenyl)propanoic acid;(2S)-2-amino-3-(4-hydroxyphenyl)propanoic acid;methane
CID 161140267
(2S)-2-[[(2S)-2-amino-3-(4-hydroxy-3-nitrophenyl)propanoyl]amino]-3-phenylpropanamide
CID 176780162
2-amino-3-(3,4-dihydroxy-5-nitrophenyl)propanoic acid
CID 19389246
4-[(2S)-2-aminopropyl]-2-nitrophenol
CID 131031140
2-amino-3-phenylpropanoic acid;nitric acid
CID 54766272
2-acetamido-3-(4-hydroxy-3-nitrophenyl)propanoic acid
CID 19706524
2-amino-3-(3-nitro-4-pyrimidin-2-ylsulfanylphenyl)propanoic acid
CID 170879876
2-(bromoamino)-3-(4-hydroxy-3-nitrophenyl)propanoic acid
CID 174898119
(2R)-2-amino-3-(4-hydroxyphenyl)propanoic acid;azane
CID 87217970
2-amino-3-(4-hydroxy-2,6-dinitrophenyl)propanoic acid
CID 175337913
(2S)-2-amino-3-(3-amino-4-hydroxyphenyl)propanoic acid;hydrochloride
CID 70213265
(2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoic acid;uranium
CID 157307595

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-(4-hydroxy-3-nitrophenyl)propanoic acid;phenol?
The IUPAC name of 2-amino-3-(4-hydroxy-3-nitrophenyl)propanoic acid;phenol (CID 175513731) is 2-amino-3-(4-hydroxy-3-nitrophenyl)propanoic acid;phenol.
What is the SMILES notation for 2-amino-3-(4-hydroxy-3-nitrophenyl)propanoic acid;phenol?
The canonical SMILES for 2-amino-3-(4-hydroxy-3-nitrophenyl)propanoic acid;phenol is NC(Cc1ccc(O)c([N+](=O)[O-])c1)C(=O)O.Oc1ccccc1.
What is the InChIKey of 2-amino-3-(4-hydroxy-3-nitrophenyl)propanoic acid;phenol?
The InChIKey is BTQCKHPOWZWLOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10N2O5.C6H6O/c10-6(9(13)14)3-5-1-2-8(12)7(4-5)11(15)16;7-6-4-2-1-3-5-6/h1-2,4,6,12H,3,10H2,(H,13,14);1-5,7H.
What are the key properties of 2-amino-3-(4-hydroxy-3-nitrophenyl)propanoic acid;phenol?
2-amino-3-(4-hydroxy-3-nitrophenyl)propanoic acid;phenol has a molecular weight of 320.30 g/mol, XLogP of 1.65, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-(4-hydroxy-3-nitrophenyl)propanoic acid;phenol is sourced from PubChem (CID 175513731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).