2-[2-[(2-methyl-5-nitropyridine-3-carbonyl)amino]ethylsulfanyl]acetic acid

C11H13N3O5S — CID 120526395

IUPAC2-[2-[(2-methyl-5-nitropyridine-3-carbonyl)amino]ethylsulfanyl]acetic acid
SMILESCc1ncc([N+](=O)[O-])cc1C(=O)NCCSCC(=O)O
InChIInChI=1S/C11H13N3O5S/c1-7-9(4-8(5-13-7)14(18)19)11(17)12-2-3-20-6-10(15)16/h4-5H,2-3,6H2,1H3,(H,12,17)(H,15,16)
InChIKeyCQCVXTWZASGJNC-UHFFFAOYSA-N
MW299.31 g/mol
LogP0.85
Rot. Bonds7

About 2-[2-[(2-methyl-5-nitropyridine-3-carbonyl)amino]ethylsulfanyl]acetic acid

2-[2-[(2-methyl-5-nitropyridine-3-carbonyl)amino]ethylsulfanyl]acetic acid (PubChem CID 120526395) has the molecular formula C11H13N3O5S and a molecular weight of 299.31 g/mol. Its IUPAC name is 2-[2-[(2-methyl-5-nitropyridine-3-carbonyl)amino]ethylsulfanyl]acetic acid.

Molecular Properties

Compound Name2-[2-[(2-methyl-5-nitropyridine-3-carbonyl)amino]ethylsulfanyl]acetic acid
PubChem CID120526395
Molecular FormulaC11H13N3O5S
Molecular Weight299.31 g/mol
Exact Mass299.06
IUPAC Name2-[2-[(2-methyl-5-nitropyridine-3-carbonyl)amino]ethylsulfanyl]acetic acid
SMILESCc1ncc([N+](=O)[O-])cc1C(=O)NCCSCC(=O)O
InChIInChI=1S/C11H13N3O5S/c1-7-9(4-8(5-13-7)14(18)19)11(17)12-2-3-20-6-10(15)16/h4-5H,2-3,6H2,1H3,(H,12,17)(H,15,16)
InChIKeyCQCVXTWZASGJNC-UHFFFAOYSA-N
XLogP0.85
TPSA122.43 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.31
LogP ≤ 50.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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

N-(2-ethoxyethyl)-2-methyl-5-nitropyridine-3-carboxamide
CID 47291156
2-methyl-N-(2-methylpropyl)-5-nitropyridine-3-carboxamide
CID 21405310
2-[2-[(4-methylpyrimidine-5-carbonyl)amino]ethylsulfanyl]acetic acid
CID 120526403
N-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-2-methyl-5-nitropyridine-3-carboxamide
CID 51079802
2-methyl-5-nitro-N-(2-piperazin-1-ylethyl)pyridine-3-carboxamide
CID 119447877
3-[(2-methyl-5-nitropyridine-3-carbonyl)amino]butanoic acid
CID 119347951
2-[2-[(2,4-dimethylpyrimidine-5-carbonyl)amino]ethylsulfanyl]acetic acid
CID 120526606
4-methyl-2-[[(2-methyl-5-nitropyridine-3-carbonyl)amino]methyl]pentanoic acid
CID 120528434
(2R)-2-[(2-methyl-5-nitropyridine-3-carbonyl)amino]propanoic acid
CID 119370336
4-[4-[[(2-methyl-5-nitropyridine-3-carbonyl)amino]methyl]phenoxy]butanoic acid
CID 120527428
2-methyl-5-nitro-N-[[(2R)-1,3,3-trimethylpiperidin-2-yl]methyl]pyridine-3-carboxamide
CID 100737772
2-amino-N-(3-methylsulfanylpropyl)-5-nitropyridine-3-carboxamide
CID 113429986

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(2-methyl-5-nitropyridine-3-carbonyl)amino]ethylsulfanyl]acetic acid?
The IUPAC name of 2-[2-[(2-methyl-5-nitropyridine-3-carbonyl)amino]ethylsulfanyl]acetic acid (CID 120526395) is 2-[2-[(2-methyl-5-nitropyridine-3-carbonyl)amino]ethylsulfanyl]acetic acid.
What is the SMILES notation for 2-[2-[(2-methyl-5-nitropyridine-3-carbonyl)amino]ethylsulfanyl]acetic acid?
The canonical SMILES for 2-[2-[(2-methyl-5-nitropyridine-3-carbonyl)amino]ethylsulfanyl]acetic acid is Cc1ncc([N+](=O)[O-])cc1C(=O)NCCSCC(=O)O.
What is the InChIKey of 2-[2-[(2-methyl-5-nitropyridine-3-carbonyl)amino]ethylsulfanyl]acetic acid?
The InChIKey is CQCVXTWZASGJNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N3O5S/c1-7-9(4-8(5-13-7)14(18)19)11(17)12-2-3-20-6-10(15)16/h4-5H,2-3,6H2,1H3,(H,12,17)(H,15,16).
What are the key properties of 2-[2-[(2-methyl-5-nitropyridine-3-carbonyl)amino]ethylsulfanyl]acetic acid?
2-[2-[(2-methyl-5-nitropyridine-3-carbonyl)amino]ethylsulfanyl]acetic acid has a molecular weight of 299.31 g/mol, XLogP of 0.85, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(2-methyl-5-nitropyridine-3-carbonyl)amino]ethylsulfanyl]acetic acid is sourced from PubChem (CID 120526395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).