6-chloro-5-(2-nitroethyl)pyridine-3-carboxylic acid

C8H7ClN2O4 — CID 174607588

IUPAC6-chloro-5-(2-nitroethyl)pyridine-3-carboxylic acid
SMILESO=C(O)c1cnc(Cl)c(CC[N+](=O)[O-])c1
InChIInChI=1S/C8H7ClN2O4/c9-7-5(1-2-11(14)15)3-6(4-10-7)8(12)13/h3-4H,1-2H2,(H,12,13)
InChIKeyGPKYDFSBCDNQHJ-UHFFFAOYSA-N
MW230.61 g/mol
LogP1.25
Rot. Bonds4

About 6-chloro-5-(2-nitroethyl)pyridine-3-carboxylic acid

6-chloro-5-(2-nitroethyl)pyridine-3-carboxylic acid (PubChem CID 174607588) has the molecular formula C8H7ClN2O4 and a molecular weight of 230.61 g/mol. Its IUPAC name is 6-chloro-5-(2-nitroethyl)pyridine-3-carboxylic acid.

Molecular Properties

Compound Name6-chloro-5-(2-nitroethyl)pyridine-3-carboxylic acid
PubChem CID174607588
Molecular FormulaC8H7ClN2O4
Molecular Weight230.61 g/mol
Exact Mass230.01
IUPAC Name6-chloro-5-(2-nitroethyl)pyridine-3-carboxylic acid
SMILESO=C(O)c1cnc(Cl)c(CC[N+](=O)[O-])c1
InChIInChI=1S/C8H7ClN2O4/c9-7-5(1-2-11(14)15)3-6(4-10-7)8(12)13/h3-4H,1-2H2,(H,12,13)
InChIKeyGPKYDFSBCDNQHJ-UHFFFAOYSA-N
XLogP1.25
TPSA93.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.61
LogP ≤ 51.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

4-hydroxy-3-(2-nitroethyl)benzoic acid
CID 174575556
4-amino-3-(2-nitroethyl)benzoic acid
CID 67243487
5-bromo-6-nitropyridine-3-carboxylic acid
CID 131190214
5-bromo-6-chloropyridine-3-carboxylic acid;hydrazine
CID 174723335
6-chloro-5-fluoropyridine-3-carboxylic acid
CID 11513841
3-(2-nitroethyl)benzoic acid
CID 55250732
methyl 6-chloro-5-(3-hydroxypropyl)pyridine-3-carboxylate
CID 150603991
6-methoxy-5-nitropyridine-3-carboxylic acid
CID 79001953
CID 158860018
CID 158860018
6-(3-hydroxypropoxy)-5-nitropyridine-3-carboxylic acid
CID 81437686
6-chloro-5-(4-oxobut-1-enyl)pyridine-3-carboxylic acid
CID 170482256
3-(2-chloro-5-fluoro-3-pyridinyl)propanoic acid
CID 162738083

Frequently Asked Questions

What is the IUPAC name of 6-chloro-5-(2-nitroethyl)pyridine-3-carboxylic acid?
The IUPAC name of 6-chloro-5-(2-nitroethyl)pyridine-3-carboxylic acid (CID 174607588) is 6-chloro-5-(2-nitroethyl)pyridine-3-carboxylic acid.
What is the SMILES notation for 6-chloro-5-(2-nitroethyl)pyridine-3-carboxylic acid?
The canonical SMILES for 6-chloro-5-(2-nitroethyl)pyridine-3-carboxylic acid is O=C(O)c1cnc(Cl)c(CC[N+](=O)[O-])c1.
What is the InChIKey of 6-chloro-5-(2-nitroethyl)pyridine-3-carboxylic acid?
The InChIKey is GPKYDFSBCDNQHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7ClN2O4/c9-7-5(1-2-11(14)15)3-6(4-10-7)8(12)13/h3-4H,1-2H2,(H,12,13).
What are the key properties of 6-chloro-5-(2-nitroethyl)pyridine-3-carboxylic acid?
6-chloro-5-(2-nitroethyl)pyridine-3-carboxylic acid has a molecular weight of 230.61 g/mol, XLogP of 1.25, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-5-(2-nitroethyl)pyridine-3-carboxylic acid is sourced from PubChem (CID 174607588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).