2-[(6-chloro-3-nitro-2-pyridinyl)amino]-3-methylbutanoic acid

C10H12ClN3O4 — CID 3798679

IUPAC2-[(6-chloro-3-nitro-2-pyridinyl)amino]-3-methylbutanoic acid
SMILESCC(C)C(Nc1nc(Cl)ccc1[N+](=O)[O-])C(=O)O
InChIInChI=1S/C10H12ClN3O4/c1-5(2)8(10(15)16)13-9-6(14(17)18)3-4-7(11)12-9/h3-5,8H,1-2H3,(H,12,13)(H,15,16)
InChIKeyZYWGUVJFWDHFAY-UHFFFAOYSA-N
MW273.68 g/mol
LogP2.16
Rot. Bonds5

About 2-[(6-chloro-3-nitro-2-pyridinyl)amino]-3-methylbutanoic acid

2-[(6-chloro-3-nitro-2-pyridinyl)amino]-3-methylbutanoic acid (PubChem CID 3798679) has the molecular formula C10H12ClN3O4 and a molecular weight of 273.68 g/mol. Its IUPAC name is 2-[(6-chloro-3-nitro-2-pyridinyl)amino]-3-methylbutanoic acid.

Molecular Properties

Compound Name2-[(6-chloro-3-nitro-2-pyridinyl)amino]-3-methylbutanoic acid
PubChem CID3798679
Molecular FormulaC10H12ClN3O4
Molecular Weight273.68 g/mol
Exact Mass273.05
IUPAC Name2-[(6-chloro-3-nitro-2-pyridinyl)amino]-3-methylbutanoic acid
SMILESCC(C)C(Nc1nc(Cl)ccc1[N+](=O)[O-])C(=O)O
InChIInChI=1S/C10H12ClN3O4/c1-5(2)8(10(15)16)13-9-6(14(17)18)3-4-7(11)12-9/h3-5,8H,1-2H3,(H,12,13)(H,15,16)
InChIKeyZYWGUVJFWDHFAY-UHFFFAOYSA-N
XLogP2.16
TPSA105.36 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.68
LogP ≤ 52.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

N-[3,5-Dinitropyridin-2-yl]valine
CID 536729
2-[(6-Chloro-3-nitro-2-pyridinyl)amino]propanoic acid
CID 3700374
1-(6-Chloro-3-nitro-2-pyridinyl)-4-hydroxy-2-pyrrolidinecarboxylic acid
CID 3787240
4-({6-[(4-Hydroxy-4-oxobutyl)amino]-3-nitro-2-pyridinyl}amino)butanoic acid
CID 3816448
2-[(6-Chloro-3-nitro-2-pyridinyl)amino]acetic acid
CID 3641133
1-(6-Chloro-3-nitro-2-pyridinyl)-3-azetanecarboxylic acid
CID 3416952
1-(6-Chloro-3-nitropyridin-2-yl)pyrrolidine-2-carboxylic acid
CID 3784894
2-[(6-Chloro-3-nitropyridin-2-yl)amino]-4-methylpentanoic acid
CID 4615864
2-({6-[(4-Chlorobenzyl)amino]-3-nitro-2-pyridinyl}amino)acetic acid
CID 4638929
6-Chloro-N-(1-methylethyl)-3-nitro-2-pyridinamine
CID 24903948
2-[(6-Fluoro-3-nitro-2-pyridinyl)amino]propanoic acid
CID 67944102
1-[4-[(6-Chloro-3-nitro-2-pyridinyl)amino]phenyl]-3-fluoropiperidine-4-carboxylic acid
CID 141616997

Frequently Asked Questions

What is the IUPAC name of 2-[(6-chloro-3-nitro-2-pyridinyl)amino]-3-methylbutanoic acid?
The IUPAC name of 2-[(6-chloro-3-nitro-2-pyridinyl)amino]-3-methylbutanoic acid (CID 3798679) is 2-[(6-chloro-3-nitro-2-pyridinyl)amino]-3-methylbutanoic acid.
What is the SMILES notation for 2-[(6-chloro-3-nitro-2-pyridinyl)amino]-3-methylbutanoic acid?
The canonical SMILES for 2-[(6-chloro-3-nitro-2-pyridinyl)amino]-3-methylbutanoic acid is CC(C)C(Nc1nc(Cl)ccc1[N+](=O)[O-])C(=O)O.
What is the InChIKey of 2-[(6-chloro-3-nitro-2-pyridinyl)amino]-3-methylbutanoic acid?
The InChIKey is ZYWGUVJFWDHFAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12ClN3O4/c1-5(2)8(10(15)16)13-9-6(14(17)18)3-4-7(11)12-9/h3-5,8H,1-2H3,(H,12,13)(H,15,16).
What are the key properties of 2-[(6-chloro-3-nitro-2-pyridinyl)amino]-3-methylbutanoic acid?
2-[(6-chloro-3-nitro-2-pyridinyl)amino]-3-methylbutanoic acid has a molecular weight of 273.68 g/mol, XLogP of 2.16, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6-chloro-3-nitro-2-pyridinyl)amino]-3-methylbutanoic acid is sourced from PubChem (CID 3798679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).