4-[(1R)-1-amino-2-hydroxyethyl]-2-nitrobenzoic acid

C9H10N2O5 — CID 66514959

IUPAC4-[(1R)-1-amino-2-hydroxyethyl]-2-nitrobenzoic acid
SMILESN[C@@H](CO)c1ccc(C(=O)O)c([N+](=O)[O-])c1
InChIInChI=1S/C9H10N2O5/c10-7(4-12)5-1-2-6(9(13)14)8(3-5)11(15)16/h1-3,7,12H,4,10H2,(H,13,14)/t7-/m0/s1
InChIKeyAHIFRPOJHGMNKH-ZETCQYMHSA-N
MW226.19 g/mol
LogP0.29
Rot. Bonds4

About 4-[(1R)-1-amino-2-hydroxyethyl]-2-nitrobenzoic acid

4-[(1R)-1-amino-2-hydroxyethyl]-2-nitrobenzoic acid (PubChem CID 66514959) has the molecular formula C9H10N2O5 and a molecular weight of 226.19 g/mol. Its IUPAC name is 4-[(1R)-1-amino-2-hydroxyethyl]-2-nitrobenzoic acid.

Molecular Properties

Compound Name4-[(1R)-1-amino-2-hydroxyethyl]-2-nitrobenzoic acid
PubChem CID66514959
Molecular FormulaC9H10N2O5
Molecular Weight226.19 g/mol
Exact Mass226.06
IUPAC Name4-[(1R)-1-amino-2-hydroxyethyl]-2-nitrobenzoic acid
SMILESN[C@@H](CO)c1ccc(C(=O)O)c([N+](=O)[O-])c1
InChIInChI=1S/C9H10N2O5/c10-7(4-12)5-1-2-6(9(13)14)8(3-5)11(15)16/h1-3,7,12H,4,10H2,(H,13,14)/t7-/m0/s1
InChIKeyAHIFRPOJHGMNKH-ZETCQYMHSA-N
XLogP0.29
TPSA126.69 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.19
LogP ≤ 50.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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

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5-[(1R)-1-amino-2-hydroxyethyl]-3-nitrobenzene-1,2-diol
CID 131623789
4-carboxy-3-nitrophenolate
CID 54708016
3-amino-3-(4-fluoro-3-nitrophenyl)propanoic acid
CID 52950301
4-[(1S)-1-amino-2-fluoroethyl]-2-nitrophenol
CID 130623751
(1R)-1-(4-chloro-3-nitrophenyl)ethane-1,2-diamine;hydrochloride
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CID 171225891

Frequently Asked Questions

What is the IUPAC name of 4-[(1R)-1-amino-2-hydroxyethyl]-2-nitrobenzoic acid?
The IUPAC name of 4-[(1R)-1-amino-2-hydroxyethyl]-2-nitrobenzoic acid (CID 66514959) is 4-[(1R)-1-amino-2-hydroxyethyl]-2-nitrobenzoic acid.
What is the SMILES notation for 4-[(1R)-1-amino-2-hydroxyethyl]-2-nitrobenzoic acid?
The canonical SMILES for 4-[(1R)-1-amino-2-hydroxyethyl]-2-nitrobenzoic acid is N[C@@H](CO)c1ccc(C(=O)O)c([N+](=O)[O-])c1.
What is the InChIKey of 4-[(1R)-1-amino-2-hydroxyethyl]-2-nitrobenzoic acid?
The InChIKey is AHIFRPOJHGMNKH-ZETCQYMHSA-N. The full InChI is InChI=1S/C9H10N2O5/c10-7(4-12)5-1-2-6(9(13)14)8(3-5)11(15)16/h1-3,7,12H,4,10H2,(H,13,14)/t7-/m0/s1.
What are the key properties of 4-[(1R)-1-amino-2-hydroxyethyl]-2-nitrobenzoic acid?
4-[(1R)-1-amino-2-hydroxyethyl]-2-nitrobenzoic acid has a molecular weight of 226.19 g/mol, XLogP of 0.29, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1R)-1-amino-2-hydroxyethyl]-2-nitrobenzoic acid is sourced from PubChem (CID 66514959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).