ethyl carbonochloridate;pyridine-4-carboxylic acid

C9H10ClNO4 — CID 174781214

IUPACethyl carbonochloridate;pyridine-4-carboxylic acid
SMILESCCOC(=O)Cl.O=C(O)c1ccncc1
InChIInChI=1S/C6H5NO2.C3H5ClO2/c8-6(9)5-1-3-7-4-2-5;1-2-6-3(4)5/h1-4H,(H,8,9);2H2,1H3
InChIKeyNCZZFXOLZVSUGI-UHFFFAOYSA-N
MW231.63 g/mol
LogP2.16
Rot. Bonds2

About ethyl carbonochloridate;pyridine-4-carboxylic acid

ethyl carbonochloridate;pyridine-4-carboxylic acid (PubChem CID 174781214) has the molecular formula C9H10ClNO4 and a molecular weight of 231.63 g/mol. Its IUPAC name is ethyl carbonochloridate;pyridine-4-carboxylic acid.

Molecular Properties

Compound Nameethyl carbonochloridate;pyridine-4-carboxylic acid
PubChem CID174781214
Molecular FormulaC9H10ClNO4
Molecular Weight231.63 g/mol
Exact Mass231.03
IUPAC Nameethyl carbonochloridate;pyridine-4-carboxylic acid
SMILESCCOC(=O)Cl.O=C(O)c1ccncc1
InChIInChI=1S/C6H5NO2.C3H5ClO2/c8-6(9)5-1-3-7-4-2-5;1-2-6-3(4)5/h1-4H,(H,8,9);2H2,1H3
InChIKeyNCZZFXOLZVSUGI-UHFFFAOYSA-N
XLogP2.16
TPSA76.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.63
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}

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Related Compounds

hydrazinecarboxylic acid;pyridine-4-carboxylic acid
CID 161178249
hexan-2-amine;pyridine-4-carboxylic acid
CID 159105721
pentan-2-one;pyridine-4-carboxylic acid
CID 174864210
ethyl (Z)-3-hydroxy-3-pyridin-4-ylprop-2-enoate
CID 54710377
benzamide;ethyl carbonochloridate;hydrochloride
CID 174390729
4-aminobenzoic acid;ethyl carbamate
CID 174892580
ethyl 3-phenyl-3-pyridin-4-ylprop-2-enoate
CID 54507534
ethyl (E)-3-hydroxy-2-nitroso-3-pyridin-4-ylprop-2-enoate
CID 135541155
ethyl 2-fluoro-3-oxo-3-pyridin-4-ylpropanoate
CID 10330780
ethyl (Z)-3-pyridin-4-ylbut-2-enoate
CID 69315754
pyridine-4-carboxylic acid;triphenylstannane
CID 174749949
ethyl carbonochloridate;3-phenylpropanoic acid
CID 174421016

Frequently Asked Questions

What is the IUPAC name of ethyl carbonochloridate;pyridine-4-carboxylic acid?
The IUPAC name of ethyl carbonochloridate;pyridine-4-carboxylic acid (CID 174781214) is ethyl carbonochloridate;pyridine-4-carboxylic acid.
What is the SMILES notation for ethyl carbonochloridate;pyridine-4-carboxylic acid?
The canonical SMILES for ethyl carbonochloridate;pyridine-4-carboxylic acid is CCOC(=O)Cl.O=C(O)c1ccncc1.
What is the InChIKey of ethyl carbonochloridate;pyridine-4-carboxylic acid?
The InChIKey is NCZZFXOLZVSUGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5NO2.C3H5ClO2/c8-6(9)5-1-3-7-4-2-5;1-2-6-3(4)5/h1-4H,(H,8,9);2H2,1H3.
What are the key properties of ethyl carbonochloridate;pyridine-4-carboxylic acid?
ethyl carbonochloridate;pyridine-4-carboxylic acid has a molecular weight of 231.63 g/mol, XLogP of 2.16, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl carbonochloridate;pyridine-4-carboxylic acid is sourced from PubChem (CID 174781214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).