6-[2-(cyclopropylmethoxy)ethyl-methylamino]-5-nitropyridine-3-carboxylic acid

C13H17N3O5 — CID 81448116

IUPAC6-[2-(cyclopropylmethoxy)ethyl-methylamino]-5-nitropyridine-3-carboxylic acid
SMILESCN(CCOCC1CC1)c1ncc(C(=O)O)cc1[N+](=O)[O-]
InChIInChI=1S/C13H17N3O5/c1-15(4-5-21-8-9-2-3-9)12-11(16(19)20)6-10(7-14-12)13(17)18/h6-7,9H,2-5,8H2,1H3,(H,17,18)
InChIKeyNRZXVUZRDRSHMF-UHFFFAOYSA-N
MW295.30 g/mol
LogP1.55
Rot. Bonds8

About 6-[2-(cyclopropylmethoxy)ethyl-methylamino]-5-nitropyridine-3-carboxylic acid

6-[2-(cyclopropylmethoxy)ethyl-methylamino]-5-nitropyridine-3-carboxylic acid (PubChem CID 81448116) has the molecular formula C13H17N3O5 and a molecular weight of 295.30 g/mol. Its IUPAC name is 6-[2-(cyclopropylmethoxy)ethyl-methylamino]-5-nitropyridine-3-carboxylic acid.

Molecular Properties

Compound Name6-[2-(cyclopropylmethoxy)ethyl-methylamino]-5-nitropyridine-3-carboxylic acid
PubChem CID81448116
Molecular FormulaC13H17N3O5
Molecular Weight295.30 g/mol
Exact Mass295.12
IUPAC Name6-[2-(cyclopropylmethoxy)ethyl-methylamino]-5-nitropyridine-3-carboxylic acid
SMILESCN(CCOCC1CC1)c1ncc(C(=O)O)cc1[N+](=O)[O-]
InChIInChI=1S/C13H17N3O5/c1-15(4-5-21-8-9-2-3-9)12-11(16(19)20)6-10(7-14-12)13(17)18/h6-7,9H,2-5,8H2,1H3,(H,17,18)
InChIKeyNRZXVUZRDRSHMF-UHFFFAOYSA-N
XLogP1.55
TPSA105.80 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.30
LogP ≤ 51.55
H-Bond Donors ≤ 51
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

6-[methyl(2-methylprop-2-enyl)amino]-5-nitropyridine-3-carboxylic acid
CID 113498631
6-[methyl-[(1-methylpyrrolidin-2-yl)methyl]amino]-5-nitropyridine-3-carboxylic acid
CID 81447197
6-[(2-hydroxycyclohexyl)-methylamino]-5-nitropyridine-3-carboxylic acid
CID 102632500
6-[cyclopropyl(3-methylbutyl)amino]-5-nitropyridine-3-carboxylic acid
CID 81448193
(E)-3-[6-[2-(cyclopropylmethoxy)ethyl-methylamino]-5-methyl-3-pyridinyl]prop-2-enoic acid
CID 80637834
6-[methyl-[(5-methylfuran-2-yl)methyl]amino]-5-nitropyridine-3-carboxylic acid
CID 81441318
3-chloro-2-[2-(cyclopropylmethoxy)ethyl-methylamino]pyridine-4-carboxylic acid
CID 107062851
5-bromo-N-[2-(cyclopropylmethoxy)ethyl]-N,3-dimethylpyridin-2-amine
CID 112699079
ethyl 6-[2-(cyclopropylmethoxy)ethyl-methylamino]pyridine-3-carboxylate
CID 103748767
6-[2-[methyl(propan-2-yl)amino]ethylamino]-5-nitropyridine-3-carboxylic acid
CID 81438518
6-(cyclohexylmethylamino)-5-nitropyridine-3-carboxylic acid
CID 81438306
N'-hydroxy-6-[methyl(propyl)amino]-5-nitropyridine-3-carboximidamide
CID 103470281

Frequently Asked Questions

What is the IUPAC name of 6-[2-(cyclopropylmethoxy)ethyl-methylamino]-5-nitropyridine-3-carboxylic acid?
The IUPAC name of 6-[2-(cyclopropylmethoxy)ethyl-methylamino]-5-nitropyridine-3-carboxylic acid (CID 81448116) is 6-[2-(cyclopropylmethoxy)ethyl-methylamino]-5-nitropyridine-3-carboxylic acid.
What is the SMILES notation for 6-[2-(cyclopropylmethoxy)ethyl-methylamino]-5-nitropyridine-3-carboxylic acid?
The canonical SMILES for 6-[2-(cyclopropylmethoxy)ethyl-methylamino]-5-nitropyridine-3-carboxylic acid is CN(CCOCC1CC1)c1ncc(C(=O)O)cc1[N+](=O)[O-].
What is the InChIKey of 6-[2-(cyclopropylmethoxy)ethyl-methylamino]-5-nitropyridine-3-carboxylic acid?
The InChIKey is NRZXVUZRDRSHMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O5/c1-15(4-5-21-8-9-2-3-9)12-11(16(19)20)6-10(7-14-12)13(17)18/h6-7,9H,2-5,8H2,1H3,(H,17,18).
What are the key properties of 6-[2-(cyclopropylmethoxy)ethyl-methylamino]-5-nitropyridine-3-carboxylic acid?
6-[2-(cyclopropylmethoxy)ethyl-methylamino]-5-nitropyridine-3-carboxylic acid has a molecular weight of 295.30 g/mol, XLogP of 1.55, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-(cyclopropylmethoxy)ethyl-methylamino]-5-nitropyridine-3-carboxylic acid is sourced from PubChem (CID 81448116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).