methyl 6-[(6-methoxy-3-nitro-2-pyridinyl)amino]hexanoate

C13H19N3O5 — CID 115323388

IUPACmethyl 6-[(6-methoxy-3-nitro-2-pyridinyl)amino]hexanoate
SMILESCOC(=O)CCCCCNc1nc(OC)ccc1[N+](=O)[O-]
InChIInChI=1S/C13H19N3O5/c1-20-11-8-7-10(16(18)19)13(15-11)14-9-5-3-4-6-12(17)21-2/h7-8H,3-6,9H2,1-2H3,(H,14,15)
InChIKeyGTPWSJGHXUSAAB-UHFFFAOYSA-N
MW297.31 g/mol
LogP2.14
Rot. Bonds9

About methyl 6-[(6-methoxy-3-nitro-2-pyridinyl)amino]hexanoate

methyl 6-[(6-methoxy-3-nitro-2-pyridinyl)amino]hexanoate (PubChem CID 115323388) has the molecular formula C13H19N3O5 and a molecular weight of 297.31 g/mol. Its IUPAC name is methyl 6-[(6-methoxy-3-nitro-2-pyridinyl)amino]hexanoate.

Molecular Properties

Compound Namemethyl 6-[(6-methoxy-3-nitro-2-pyridinyl)amino]hexanoate
PubChem CID115323388
Molecular FormulaC13H19N3O5
Molecular Weight297.31 g/mol
Exact Mass297.13
IUPAC Namemethyl 6-[(6-methoxy-3-nitro-2-pyridinyl)amino]hexanoate
SMILESCOC(=O)CCCCCNc1nc(OC)ccc1[N+](=O)[O-]
InChIInChI=1S/C13H19N3O5/c1-20-11-8-7-10(16(18)19)13(15-11)14-9-5-3-4-6-12(17)21-2/h7-8H,3-6,9H2,1-2H3,(H,14,15)
InChIKeyGTPWSJGHXUSAAB-UHFFFAOYSA-N
XLogP2.14
TPSA103.59 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.31
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

6-[(6-methoxy-3-nitro-2-pyridinyl)amino]hexanoic acid
CID 115321178
N,N'-bis(6-methoxy-3-nitro-2-pyridinyl)heptane-1,7-diamine
CID 110172492
6-[(6-methoxy-3-nitro-2-pyridinyl)amino]hexan-1-ol
CID 103918200
4-[(6-methoxy-3-nitro-2-pyridinyl)amino]butanamide
CID 113286764
3-[(6-methoxy-3-nitro-2-pyridinyl)amino]-N-methylpropanamide
CID 113286774
6-methoxy-N-(4-methylpentyl)-3-nitropyridin-2-amine
CID 113286768
N-[2-[(6-methoxy-3-nitro-2-pyridinyl)amino]ethyl]acetamide
CID 22141713
N-(6-methoxy-3-nitro-2-pyridinyl)-N',N'-dimethylpropane-1,3-diamine;hydrochloride
CID 70453186
4-[(6-methoxy-3-nitro-2-pyridinyl)amino]-2-methylbutanoic acid
CID 113286719
2-[2-[(6-methoxy-3-nitro-2-pyridinyl)amino]ethoxy]acetic acid
CID 115321260
3-[2-[(6-methoxy-3-nitro-2-pyridinyl)amino]ethyl]-1,1-dimethylurea
CID 83114496
N-cyclopropyl-3-[(6-methoxy-3-nitro-2-pyridinyl)amino]propanamide
CID 115321580

Frequently Asked Questions

What is the IUPAC name of methyl 6-[(6-methoxy-3-nitro-2-pyridinyl)amino]hexanoate?
The IUPAC name of methyl 6-[(6-methoxy-3-nitro-2-pyridinyl)amino]hexanoate (CID 115323388) is methyl 6-[(6-methoxy-3-nitro-2-pyridinyl)amino]hexanoate.
What is the SMILES notation for methyl 6-[(6-methoxy-3-nitro-2-pyridinyl)amino]hexanoate?
The canonical SMILES for methyl 6-[(6-methoxy-3-nitro-2-pyridinyl)amino]hexanoate is COC(=O)CCCCCNc1nc(OC)ccc1[N+](=O)[O-].
What is the InChIKey of methyl 6-[(6-methoxy-3-nitro-2-pyridinyl)amino]hexanoate?
The InChIKey is GTPWSJGHXUSAAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O5/c1-20-11-8-7-10(16(18)19)13(15-11)14-9-5-3-4-6-12(17)21-2/h7-8H,3-6,9H2,1-2H3,(H,14,15).
What are the key properties of methyl 6-[(6-methoxy-3-nitro-2-pyridinyl)amino]hexanoate?
methyl 6-[(6-methoxy-3-nitro-2-pyridinyl)amino]hexanoate has a molecular weight of 297.31 g/mol, XLogP of 2.14, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[(6-methoxy-3-nitro-2-pyridinyl)amino]hexanoate is sourced from PubChem (CID 115323388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).