2-[(4-methyl-5-nitro-2-pyridinyl)amino]hexanoic acid

C12H17N3O4 — CID 79173918

IUPAC2-[(4-methyl-5-nitro-2-pyridinyl)amino]hexanoic acid
SMILESCCCCC(Nc1cc(C)c([N+](=O)[O-])cn1)C(=O)O
InChIInChI=1S/C12H17N3O4/c1-3-4-5-9(12(16)17)14-11-6-8(2)10(7-13-11)15(18)19/h6-7,9H,3-5H2,1-2H3,(H,13,14)(H,16,17)
InChIKeyODEDCJLLRWBXQM-UHFFFAOYSA-N
MW267.29 g/mol
LogP2.35
Rot. Bonds7

About 2-[(4-methyl-5-nitro-2-pyridinyl)amino]hexanoic acid

2-[(4-methyl-5-nitro-2-pyridinyl)amino]hexanoic acid (PubChem CID 79173918) has the molecular formula C12H17N3O4 and a molecular weight of 267.29 g/mol. Its IUPAC name is 2-[(4-methyl-5-nitro-2-pyridinyl)amino]hexanoic acid.

Molecular Properties

Compound Name2-[(4-methyl-5-nitro-2-pyridinyl)amino]hexanoic acid
PubChem CID79173918
Molecular FormulaC12H17N3O4
Molecular Weight267.29 g/mol
Exact Mass267.12
IUPAC Name2-[(4-methyl-5-nitro-2-pyridinyl)amino]hexanoic acid
SMILESCCCCC(Nc1cc(C)c([N+](=O)[O-])cn1)C(=O)O
InChIInChI=1S/C12H17N3O4/c1-3-4-5-9(12(16)17)14-11-6-8(2)10(7-13-11)15(18)19/h6-7,9H,3-5H2,1-2H3,(H,13,14)(H,16,17)
InChIKeyODEDCJLLRWBXQM-UHFFFAOYSA-N
XLogP2.35
TPSA105.36 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.29
LogP ≤ 52.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2S)-4-methyl-2-[(4-methyl-5-nitro-2-pyridinyl)amino]pentanoic acid
CID 120964560
4-[(4-methyl-5-nitro-2-pyridinyl)amino]pentanoic acid
CID 79174122
2-cyclopropyl-2-[(4-methyl-5-nitro-2-pyridinyl)amino]acetic acid
CID 79173611
2-[(5-methyl-4-nitro-2-pyridinyl)amino]pent-4-ynoic acid
CID 83269466
(2S)-2-(3-ethoxy-4-nitroanilino)hexanoic acid
CID 122062837
2-[(5-methyl-3-nitro-2-pyridinyl)amino]pentanoic acid
CID 66278043
(2S)-2-[(3-bromo-5-nitro-2-pyridinyl)amino]hexanoic acid
CID 122062843
N,3-dimethyl-2-[(4-methyl-5-nitro-2-pyridinyl)amino]butanamide
CID 133388185
2-[(5-iodo-2-pyridinyl)amino]hexanoic acid
CID 122060460
4-methyl-2-[(4-methyl-5-nitro-2-pyridinyl)amino]pentan-1-ol
CID 79173544
2-[(6-propylpyrimidin-4-yl)amino]hexanoic acid
CID 61241478
2-ethyl-2-[(4-methyl-5-nitro-2-pyridinyl)amino]butan-1-ol
CID 79176024

Frequently Asked Questions

What is the IUPAC name of 2-[(4-methyl-5-nitro-2-pyridinyl)amino]hexanoic acid?
The IUPAC name of 2-[(4-methyl-5-nitro-2-pyridinyl)amino]hexanoic acid (CID 79173918) is 2-[(4-methyl-5-nitro-2-pyridinyl)amino]hexanoic acid.
What is the SMILES notation for 2-[(4-methyl-5-nitro-2-pyridinyl)amino]hexanoic acid?
The canonical SMILES for 2-[(4-methyl-5-nitro-2-pyridinyl)amino]hexanoic acid is CCCCC(Nc1cc(C)c([N+](=O)[O-])cn1)C(=O)O.
What is the InChIKey of 2-[(4-methyl-5-nitro-2-pyridinyl)amino]hexanoic acid?
The InChIKey is ODEDCJLLRWBXQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O4/c1-3-4-5-9(12(16)17)14-11-6-8(2)10(7-13-11)15(18)19/h6-7,9H,3-5H2,1-2H3,(H,13,14)(H,16,17).
What are the key properties of 2-[(4-methyl-5-nitro-2-pyridinyl)amino]hexanoic acid?
2-[(4-methyl-5-nitro-2-pyridinyl)amino]hexanoic acid has a molecular weight of 267.29 g/mol, XLogP of 2.35, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methyl-5-nitro-2-pyridinyl)amino]hexanoic acid is sourced from PubChem (CID 79173918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).