2-nitro-4-[[(2R,3S,4S,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]amino]benzoate

C13H15N2O8- — CID 7124211

IUPAC2-nitro-4-[[(2R,3S,4S,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]amino]benzoate
SMILESC[C@@H]1O[C@@H](Nc2ccc(C(=O)[O-])c([N+](=O)[O-])c2)[C@@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C13H16N2O8/c1-5-9(16)10(17)11(18)12(23-5)14-6-2-3-7(13(19)20)8(4-6)15(21)22/h2-5,9-12,14,16-18H,1H3,(H,19,20)/p-1/t5-,9+,10-,11-,12+/m0/s1
InChIKeyTVDZYIHYFGVFAA-VVBYJNJRSA-M
MW327.27 g/mol
LogP-1.80
Rot. Bonds4

About 2-nitro-4-[[(2R,3S,4S,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]amino]benzoate

2-nitro-4-[[(2R,3S,4S,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]amino]benzoate (PubChem CID 7124211) has the molecular formula C13H15N2O8- and a molecular weight of 327.27 g/mol. Its IUPAC name is 2-nitro-4-[[(2R,3S,4S,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]amino]benzoate.

Molecular Properties

Compound Name2-nitro-4-[[(2R,3S,4S,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]amino]benzoate
PubChem CID7124211
Molecular FormulaC13H15N2O8-
Molecular Weight327.27 g/mol
Exact Mass327.08
IUPAC Name2-nitro-4-[[(2R,3S,4S,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]amino]benzoate
SMILESC[C@@H]1O[C@@H](Nc2ccc(C(=O)[O-])c([N+](=O)[O-])c2)[C@@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C13H16N2O8/c1-5-9(16)10(17)11(18)12(23-5)14-6-2-3-7(13(19)20)8(4-6)15(21)22/h2-5,9-12,14,16-18H,1H3,(H,19,20)/p-1/t5-,9+,10-,11-,12+/m0/s1
InChIKeyTVDZYIHYFGVFAA-VVBYJNJRSA-M
XLogP-1.80
TPSA165.22 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.27
LogP ≤ 5-1.80
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 2-nitro-4-[[(2R,3S,4S,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]amino]benzoate with MolForge

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Related Compounds

2-nitro-4-[[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]amino]benzoate
CID 7124209
4-[[(2R,3S,4S,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]amino]benzoate
CID 7069213
(2S,3S,4R,5S,6S)-2-(4,5-dimethyl-2-nitroanilino)-6-methyloxane-3,4,5-triol
CID 7441601
(2R,3S,4S,5S,6S)-2-(4-chloro-2-nitroanilino)-6-methyloxane-3,4,5-triol
CID 7209508
(2R,3S,4S,5S,6R)-2-(4-chloro-2-nitroanilino)-6-methyloxane-3,4,5-triol
CID 7209507
1-[4-[[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]amino]phenyl]ethanone
CID 98191056
1-[4-[[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]amino]phenyl]ethanone
CID 7098130
(2S,3R,4S,5R,6S)-2-(4-bromoanilino)-6-methyloxane-3,4,5-triol
CID 124775338
(2S,3R,4R,5S,6S)-2-(3-amino-4-nitroanilino)-6-(hydroxymethyl)oxane-3,4,5-triol
CID 7183581
(2R,3R,4R,5S,6S)-2-[(2S,3S,4S,5S,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-(4-methyl-3-nitroanilino)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 51694676
(2S,3S,4S,5R,6R)-2-[(2R,3S,4R,5S,6S)-6-[(2R,3S,4R,5S,6S)-6-[(2S,3R,4S,5S,6R)-6-[(2R,3S,4R,5S,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-(4-methyl-3-nitroanilino)oxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 124900306
2-nitro-4-[[(2R,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]amino]benzenesulfonic acid
CID 42533832

Frequently Asked Questions

What is the IUPAC name of 2-nitro-4-[[(2R,3S,4S,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]amino]benzoate?
The IUPAC name of 2-nitro-4-[[(2R,3S,4S,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]amino]benzoate (CID 7124211) is 2-nitro-4-[[(2R,3S,4S,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]amino]benzoate.
What is the SMILES notation for 2-nitro-4-[[(2R,3S,4S,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]amino]benzoate?
The canonical SMILES for 2-nitro-4-[[(2R,3S,4S,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]amino]benzoate is C[C@@H]1O[C@@H](Nc2ccc(C(=O)[O-])c([N+](=O)[O-])c2)[C@@H](O)[C@@H](O)[C@@H]1O.
What is the InChIKey of 2-nitro-4-[[(2R,3S,4S,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]amino]benzoate?
The InChIKey is TVDZYIHYFGVFAA-VVBYJNJRSA-M. The full InChI is InChI=1S/C13H16N2O8/c1-5-9(16)10(17)11(18)12(23-5)14-6-2-3-7(13(19)20)8(4-6)15(21)22/h2-5,9-12,14,16-18H,1H3,(H,19,20)/p-1/t5-,9+,10-,11-,12+/m0/s1.
What are the key properties of 2-nitro-4-[[(2R,3S,4S,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]amino]benzoate?
2-nitro-4-[[(2R,3S,4S,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]amino]benzoate has a molecular weight of 327.27 g/mol, XLogP of -1.80, 4 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-nitro-4-[[(2R,3S,4S,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]amino]benzoate is sourced from PubChem (CID 7124211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).