(2S)-2-[(2-chloro-3-nitropyridine-4-carbonyl)amino]-3-hydroxypropanoic acid

C9H8ClN3O6 — CID 114036572

IUPAC(2S)-2-[(2-chloro-3-nitropyridine-4-carbonyl)amino]-3-hydroxypropanoic acid
SMILESO=C(N[C@@H](CO)C(=O)O)c1ccnc(Cl)c1[N+](=O)[O-]
InChIInChI=1S/C9H8ClN3O6/c10-7-6(13(18)19)4(1-2-11-7)8(15)12-5(3-14)9(16)17/h1-2,5,14H,3H2,(H,12,15)(H,16,17)/t5-/m0/s1
InChIKeyZKSBSYMIUGOWBU-YFKPBYRVSA-N
MW289.63 g/mol
LogP-0.18
Rot. Bonds5

About (2S)-2-[(2-chloro-3-nitropyridine-4-carbonyl)amino]-3-hydroxypropanoic acid

(2S)-2-[(2-chloro-3-nitropyridine-4-carbonyl)amino]-3-hydroxypropanoic acid (PubChem CID 114036572) has the molecular formula C9H8ClN3O6 and a molecular weight of 289.63 g/mol. Its IUPAC name is (2S)-2-[(2-chloro-3-nitropyridine-4-carbonyl)amino]-3-hydroxypropanoic acid.

Molecular Properties

Compound Name(2S)-2-[(2-chloro-3-nitropyridine-4-carbonyl)amino]-3-hydroxypropanoic acid
PubChem CID114036572
Molecular FormulaC9H8ClN3O6
Molecular Weight289.63 g/mol
Exact Mass289.01
IUPAC Name(2S)-2-[(2-chloro-3-nitropyridine-4-carbonyl)amino]-3-hydroxypropanoic acid
SMILESO=C(N[C@@H](CO)C(=O)O)c1ccnc(Cl)c1[N+](=O)[O-]
InChIInChI=1S/C9H8ClN3O6/c10-7-6(13(18)19)4(1-2-11-7)8(15)12-5(3-14)9(16)17/h1-2,5,14H,3H2,(H,12,15)(H,16,17)/t5-/m0/s1
InChIKeyZKSBSYMIUGOWBU-YFKPBYRVSA-N
XLogP-0.18
TPSA142.66 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.63
LogP ≤ 5-0.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', '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-chloro-N-(3,3-dimethylbutan-2-yl)-3-nitropyridine-4-carboxamide
CID 113242404
(2S)-2-[(2-chloro-4-nitrobenzoyl)amino]-3-hydroxypropanoic acid
CID 61153365
2-chloro-N',N'-dimethyl-3-nitropyridine-4-carbohydrazide
CID 83014753
2-chloro-3-nitropyridine-4-carboxylic acid;nitrous acid
CID 175487239
2-chloro-3-nitro-N-(2,2,3,3-tetrafluoropropyl)pyridine-4-carboxamide
CID 103528773
2-chloro-3-nitro-N-(2-propan-2-yloxyethyl)pyridine-4-carboxamide
CID 113429004
(2R)-2-[(3-chloropyridine-4-carbonyl)amino]-3-hydroxypropanoic acid
CID 80750607
2-chloro-3-nitro-N-pyridazin-3-ylpyridine-4-carboxamide
CID 115683157
2-chloro-N-[(4-hydroxyphenyl)methyl]-3-nitropyridine-4-carboxamide
CID 115735377
2-chloro-N-(5-methylhexyl)-3-nitropyridine-4-carboxamide
CID 79209646
2-chloro-N-(2-methylsulfinylpropyl)-3-nitropyridine-4-carboxamide
CID 113336666
2-chloro-N-(4-methylsulfanylphenyl)-3-nitropyridine-4-carboxamide
CID 64856476

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2-chloro-3-nitropyridine-4-carbonyl)amino]-3-hydroxypropanoic acid?
The IUPAC name of (2S)-2-[(2-chloro-3-nitropyridine-4-carbonyl)amino]-3-hydroxypropanoic acid (CID 114036572) is (2S)-2-[(2-chloro-3-nitropyridine-4-carbonyl)amino]-3-hydroxypropanoic acid.
What is the SMILES notation for (2S)-2-[(2-chloro-3-nitropyridine-4-carbonyl)amino]-3-hydroxypropanoic acid?
The canonical SMILES for (2S)-2-[(2-chloro-3-nitropyridine-4-carbonyl)amino]-3-hydroxypropanoic acid is O=C(N[C@@H](CO)C(=O)O)c1ccnc(Cl)c1[N+](=O)[O-].
What is the InChIKey of (2S)-2-[(2-chloro-3-nitropyridine-4-carbonyl)amino]-3-hydroxypropanoic acid?
The InChIKey is ZKSBSYMIUGOWBU-YFKPBYRVSA-N. The full InChI is InChI=1S/C9H8ClN3O6/c10-7-6(13(18)19)4(1-2-11-7)8(15)12-5(3-14)9(16)17/h1-2,5,14H,3H2,(H,12,15)(H,16,17)/t5-/m0/s1.
What are the key properties of (2S)-2-[(2-chloro-3-nitropyridine-4-carbonyl)amino]-3-hydroxypropanoic acid?
(2S)-2-[(2-chloro-3-nitropyridine-4-carbonyl)amino]-3-hydroxypropanoic acid has a molecular weight of 289.63 g/mol, XLogP of -0.18, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(2-chloro-3-nitropyridine-4-carbonyl)amino]-3-hydroxypropanoic acid is sourced from PubChem (CID 114036572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).