methyl (2S)-2-[(2-chloro-5-nitropyridine-3-carbonyl)amino]propanoate

C10H10ClN3O5 — CID 103803511

IUPACmethyl (2S)-2-[(2-chloro-5-nitropyridine-3-carbonyl)amino]propanoate
SMILESCOC(=O)[C@H](C)NC(=O)c1cc([N+](=O)[O-])cnc1Cl
InChIInChI=1S/C10H10ClN3O5/c1-5(10(16)19-2)13-9(15)7-3-6(14(17)18)4-12-8(7)11/h3-5H,1-2H3,(H,13,15)/t5-/m0/s1
InChIKeyBQWJKJVLSOPVJC-YFKPBYRVSA-N
MW287.66 g/mol
LogP0.93
Rot. Bonds4

About methyl (2S)-2-[(2-chloro-5-nitropyridine-3-carbonyl)amino]propanoate

methyl (2S)-2-[(2-chloro-5-nitropyridine-3-carbonyl)amino]propanoate (PubChem CID 103803511) has the molecular formula C10H10ClN3O5 and a molecular weight of 287.66 g/mol. Its IUPAC name is methyl (2S)-2-[(2-chloro-5-nitropyridine-3-carbonyl)amino]propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[(2-chloro-5-nitropyridine-3-carbonyl)amino]propanoate
PubChem CID103803511
Molecular FormulaC10H10ClN3O5
Molecular Weight287.66 g/mol
Exact Mass287.03
IUPAC Namemethyl (2S)-2-[(2-chloro-5-nitropyridine-3-carbonyl)amino]propanoate
SMILESCOC(=O)[C@H](C)NC(=O)c1cc([N+](=O)[O-])cnc1Cl
InChIInChI=1S/C10H10ClN3O5/c1-5(10(16)19-2)13-9(15)7-3-6(14(17)18)4-12-8(7)11/h3-5H,1-2H3,(H,13,15)/t5-/m0/s1
InChIKeyBQWJKJVLSOPVJC-YFKPBYRVSA-N
XLogP0.93
TPSA111.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.66
LogP ≤ 50.93
H-Bond Donors ≤ 51
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-(2-methylpropyl)-5-nitropyridine-3-carboxamide
CID 103803211
2-chloro-N-[(2R)-1-hydroxybutan-2-yl]-5-nitropyridine-3-carboxamide
CID 114046633
2-chloro-N-[1-(5-methyl-1,3-oxazol-2-yl)ethyl]-5-nitropyridine-3-carboxamide
CID 106388118
2-chloro-N-(dicyclopropylmethyl)-5-nitropyridine-3-carboxamide
CID 103803498
2-chloro-5-nitro-N-pent-1-yn-3-ylpyridine-3-carboxamide
CID 106228673
N-(3-amino-2-hydroxy-3-oxopropyl)-2-chloro-5-nitropyridine-3-carboxamide
CID 106164488
2-chloro-N-[2-(methylamino)-2-oxoethyl]-5-nitropyridine-3-carboxamide
CID 103803521
(2R)-2-[(2-methyl-5-nitropyridine-3-carbonyl)amino]propanoic acid
CID 119370336
2-chloro-N-(2-cyanopropyl)-5-nitropyridine-3-carboxamide
CID 103803947
2-chloro-5-nitropyridine-3-carboxylic acid;ethane
CID 142859548
methyl (2R)-2-[(3,5-dinitrobenzoyl)amino]propanoate
CID 14178530
2-chloro-5-nitro-N-(4-propan-2-yl-1,3-thiazol-2-yl)pyridine-3-carboxamide
CID 103821297

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[(2-chloro-5-nitropyridine-3-carbonyl)amino]propanoate?
The IUPAC name of methyl (2S)-2-[(2-chloro-5-nitropyridine-3-carbonyl)amino]propanoate (CID 103803511) is methyl (2S)-2-[(2-chloro-5-nitropyridine-3-carbonyl)amino]propanoate.
What is the SMILES notation for methyl (2S)-2-[(2-chloro-5-nitropyridine-3-carbonyl)amino]propanoate?
The canonical SMILES for methyl (2S)-2-[(2-chloro-5-nitropyridine-3-carbonyl)amino]propanoate is COC(=O)[C@H](C)NC(=O)c1cc([N+](=O)[O-])cnc1Cl.
What is the InChIKey of methyl (2S)-2-[(2-chloro-5-nitropyridine-3-carbonyl)amino]propanoate?
The InChIKey is BQWJKJVLSOPVJC-YFKPBYRVSA-N. The full InChI is InChI=1S/C10H10ClN3O5/c1-5(10(16)19-2)13-9(15)7-3-6(14(17)18)4-12-8(7)11/h3-5H,1-2H3,(H,13,15)/t5-/m0/s1.
What are the key properties of methyl (2S)-2-[(2-chloro-5-nitropyridine-3-carbonyl)amino]propanoate?
methyl (2S)-2-[(2-chloro-5-nitropyridine-3-carbonyl)amino]propanoate has a molecular weight of 287.66 g/mol, XLogP of 0.93, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[(2-chloro-5-nitropyridine-3-carbonyl)amino]propanoate is sourced from PubChem (CID 103803511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).