2-aminopropanoic acid;3-nitrobenzene-1,2-diol

C9H12N2O6 — CID 174413522

IUPAC2-aminopropanoic acid;3-nitrobenzene-1,2-diol
SMILESCC(N)C(=O)O.O=[N+]([O-])c1cccc(O)c1O
InChIInChI=1S/C6H5NO4.C3H7NO2/c8-5-3-1-2-4(6(5)9)7(10)11;1-2(4)3(5)6/h1-3,8-9H;2H,4H2,1H3,(H,5,6)
InChIKeyZENUCLHQXNJDNX-UHFFFAOYSA-N
MW244.20 g/mol
LogP0.42
Rot. Bonds2

About 2-aminopropanoic acid;3-nitrobenzene-1,2-diol

2-aminopropanoic acid;3-nitrobenzene-1,2-diol (PubChem CID 174413522) has the molecular formula C9H12N2O6 and a molecular weight of 244.20 g/mol. Its IUPAC name is 2-aminopropanoic acid;3-nitrobenzene-1,2-diol.

Molecular Properties

Compound Name2-aminopropanoic acid;3-nitrobenzene-1,2-diol
PubChem CID174413522
Molecular FormulaC9H12N2O6
Molecular Weight244.20 g/mol
Exact Mass244.07
IUPAC Name2-aminopropanoic acid;3-nitrobenzene-1,2-diol
SMILESCC(N)C(=O)O.O=[N+]([O-])c1cccc(O)c1O
InChIInChI=1S/C6H5NO4.C3H7NO2/c8-5-3-1-2-4(6(5)9)7(10)11;1-2(4)3(5)6/h1-3,8-9H;2H,4H2,1H3,(H,5,6)
InChIKeyZENUCLHQXNJDNX-UHFFFAOYSA-N
XLogP0.42
TPSA146.92 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.20
LogP ≤ 50.42
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', '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

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CID 67114561
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2,6-diaminophenol;2,6-dinitrophenol
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(2R)-2-amino-N-[(2-nitrophenyl)methyl]propanamide
CID 78979257
(2S)-2-amino-3-methylbutanoic acid;2-nitrobenzoic acid
CID 70011055
(2-hydroxy-3-nitrophenyl)boronic acid
CID 91825807
(2R)-2-(2-bromo-3-nitrophenoxy)propanoic acid
CID 103338217
(2S)-2-amino-N-[2-(2-nitrophenyl)ethyl]propanamide;hydrochloride
CID 119334599
3-methyl-2-(2-methyl-3-nitrophenyl)sulfanylbutanoic acid
CID 105355119
2-hydroxy-3-nitrobenzohydrazide
CID 11367606
methanol;2-nitrophenol
CID 157303764

Frequently Asked Questions

What is the IUPAC name of 2-aminopropanoic acid;3-nitrobenzene-1,2-diol?
The IUPAC name of 2-aminopropanoic acid;3-nitrobenzene-1,2-diol (CID 174413522) is 2-aminopropanoic acid;3-nitrobenzene-1,2-diol.
What is the SMILES notation for 2-aminopropanoic acid;3-nitrobenzene-1,2-diol?
The canonical SMILES for 2-aminopropanoic acid;3-nitrobenzene-1,2-diol is CC(N)C(=O)O.O=[N+]([O-])c1cccc(O)c1O.
What is the InChIKey of 2-aminopropanoic acid;3-nitrobenzene-1,2-diol?
The InChIKey is ZENUCLHQXNJDNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5NO4.C3H7NO2/c8-5-3-1-2-4(6(5)9)7(10)11;1-2(4)3(5)6/h1-3,8-9H;2H,4H2,1H3,(H,5,6).
What are the key properties of 2-aminopropanoic acid;3-nitrobenzene-1,2-diol?
2-aminopropanoic acid;3-nitrobenzene-1,2-diol has a molecular weight of 244.20 g/mol, XLogP of 0.42, 2 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-aminopropanoic acid;3-nitrobenzene-1,2-diol is sourced from PubChem (CID 174413522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).