2-[(4-methoxycarbonyl-6-methyl-3-nitro-2-pyridinyl)amino]hexanoic acid

C14H19N3O6 — CID 122060444

IUPAC2-[(4-methoxycarbonyl-6-methyl-3-nitro-2-pyridinyl)amino]hexanoic acid
SMILESCCCCC(Nc1nc(C)cc(C(=O)OC)c1[N+](=O)[O-])C(=O)O
InChIInChI=1S/C14H19N3O6/c1-4-5-6-10(13(18)19)16-12-11(17(21)22)9(14(20)23-3)7-8(2)15-12/h7,10H,4-6H2,1-3H3,(H,15,16)(H,18,19)
InChIKeyDEWZPABCKVWPPZ-UHFFFAOYSA-N
MW325.32 g/mol
LogP2.14
Rot. Bonds8

About 2-[(4-methoxycarbonyl-6-methyl-3-nitro-2-pyridinyl)amino]hexanoic acid

2-[(4-methoxycarbonyl-6-methyl-3-nitro-2-pyridinyl)amino]hexanoic acid (PubChem CID 122060444) has the molecular formula C14H19N3O6 and a molecular weight of 325.32 g/mol. Its IUPAC name is 2-[(4-methoxycarbonyl-6-methyl-3-nitro-2-pyridinyl)amino]hexanoic acid.

Molecular Properties

Compound Name2-[(4-methoxycarbonyl-6-methyl-3-nitro-2-pyridinyl)amino]hexanoic acid
PubChem CID122060444
Molecular FormulaC14H19N3O6
Molecular Weight325.32 g/mol
Exact Mass325.13
IUPAC Name2-[(4-methoxycarbonyl-6-methyl-3-nitro-2-pyridinyl)amino]hexanoic acid
SMILESCCCCC(Nc1nc(C)cc(C(=O)OC)c1[N+](=O)[O-])C(=O)O
InChIInChI=1S/C14H19N3O6/c1-4-5-6-10(13(18)19)16-12-11(17(21)22)9(14(20)23-3)7-8(2)15-12/h7,10H,4-6H2,1-3H3,(H,15,16)(H,18,19)
InChIKeyDEWZPABCKVWPPZ-UHFFFAOYSA-N
XLogP2.14
TPSA131.66 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.32
LogP ≤ 52.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

methyl 2-[[(2S,3S)-4-hydroxy-3-methylsulfanylbutan-2-yl]amino]-6-methyl-3-nitropyridine-4-carboxylate
CID 124855776
methyl 6-methyl-3-nitro-2-[(1-propyltriazol-4-yl)methylamino]pyridine-4-carboxylate
CID 167847413
2-[(4-methyl-5-nitro-2-pyridinyl)amino]hexanoic acid
CID 79173918
(2S)-2-[(3-bromo-5-nitro-2-pyridinyl)amino]hexanoic acid
CID 122062843
(2S)-2-[(6-methoxycarbonylpyridazin-3-yl)amino]hexanoic acid
CID 122063002
2-(2,6-dichloro-4-nitroanilino)hexanoic acid
CID 106891093
2-[(7-nitro-1,2,3-benzoxadiazol-6-yl)amino]hexanoic acid
CID 20977617
2-[(4-ethoxycarbonyl-3-nitro-2-pyridinyl)amino]-4-methylpentanoic acid
CID 122062655
(2S)-2-[(6-nitro-1H-benzimidazol-2-yl)amino]hexanoic acid
CID 122062755
2-[(5-methyl-3-nitro-2-pyridinyl)amino]pentanoic acid
CID 66278043
2-[(4-methyl-1,3-thiazol-2-yl)amino]hexanoic acid
CID 43470226
2-[(3-carbamoyl-4,6-dimethyl-2-pyridinyl)amino]pentanoic acid
CID 43631332

Frequently Asked Questions

What is the IUPAC name of 2-[(4-methoxycarbonyl-6-methyl-3-nitro-2-pyridinyl)amino]hexanoic acid?
The IUPAC name of 2-[(4-methoxycarbonyl-6-methyl-3-nitro-2-pyridinyl)amino]hexanoic acid (CID 122060444) is 2-[(4-methoxycarbonyl-6-methyl-3-nitro-2-pyridinyl)amino]hexanoic acid.
What is the SMILES notation for 2-[(4-methoxycarbonyl-6-methyl-3-nitro-2-pyridinyl)amino]hexanoic acid?
The canonical SMILES for 2-[(4-methoxycarbonyl-6-methyl-3-nitro-2-pyridinyl)amino]hexanoic acid is CCCCC(Nc1nc(C)cc(C(=O)OC)c1[N+](=O)[O-])C(=O)O.
What is the InChIKey of 2-[(4-methoxycarbonyl-6-methyl-3-nitro-2-pyridinyl)amino]hexanoic acid?
The InChIKey is DEWZPABCKVWPPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O6/c1-4-5-6-10(13(18)19)16-12-11(17(21)22)9(14(20)23-3)7-8(2)15-12/h7,10H,4-6H2,1-3H3,(H,15,16)(H,18,19).
What are the key properties of 2-[(4-methoxycarbonyl-6-methyl-3-nitro-2-pyridinyl)amino]hexanoic acid?
2-[(4-methoxycarbonyl-6-methyl-3-nitro-2-pyridinyl)amino]hexanoic acid has a molecular weight of 325.32 g/mol, XLogP of 2.14, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methoxycarbonyl-6-methyl-3-nitro-2-pyridinyl)amino]hexanoic acid is sourced from PubChem (CID 122060444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).