3-(2-chlorophenyl)prop-2-ynyl 5-amino-6-chloropyridine-3-carboxylate

C15H10Cl2N2O2 — CID 75396248

IUPAC3-(2-chlorophenyl)prop-2-ynyl 5-amino-6-chloropyridine-3-carboxylate
SMILESNc1cc(C(=O)OCC#Cc2ccccc2Cl)cnc1Cl
InChIInChI=1S/C15H10Cl2N2O2/c16-12-6-2-1-4-10(12)5-3-7-21-15(20)11-8-13(18)14(17)19-9-11/h1-2,4,6,8-9H,7,18H2
InChIKeyPVDODTCHCVNPFX-UHFFFAOYSA-N
MW321.16 g/mol
LogP3.18
Rot. Bonds2

About 3-(2-chlorophenyl)prop-2-ynyl 5-amino-6-chloropyridine-3-carboxylate

3-(2-chlorophenyl)prop-2-ynyl 5-amino-6-chloropyridine-3-carboxylate (PubChem CID 75396248) has the molecular formula C15H10Cl2N2O2 and a molecular weight of 321.16 g/mol. Its IUPAC name is 3-(2-chlorophenyl)prop-2-ynyl 5-amino-6-chloropyridine-3-carboxylate.

Molecular Properties

Compound Name3-(2-chlorophenyl)prop-2-ynyl 5-amino-6-chloropyridine-3-carboxylate
PubChem CID75396248
Molecular FormulaC15H10Cl2N2O2
Molecular Weight321.16 g/mol
Exact Mass320.01
IUPAC Name3-(2-chlorophenyl)prop-2-ynyl 5-amino-6-chloropyridine-3-carboxylate
SMILESNc1cc(C(=O)OCC#Cc2ccccc2Cl)cnc1Cl
InChIInChI=1S/C15H10Cl2N2O2/c16-12-6-2-1-4-10(12)5-3-7-21-15(20)11-8-13(18)14(17)19-9-11/h1-2,4,6,8-9H,7,18H2
InChIKeyPVDODTCHCVNPFX-UHFFFAOYSA-N
XLogP3.18
TPSA65.21 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.16
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

3-[6-chloro-4-(hydroxyiminomethyl)-3-pyridinyl]prop-2-ynyl benzoate
CID 168932279
3-(2-methoxyphenyl)prop-2-ynyl benzoate
CID 162397532
methyl 5-[3-[tert-butyl(dimethyl)silyl]oxyprop-1-ynyl]-6-chloropyridine-3-carboxylate
CID 151760274
(2-fluorophenyl)methyl 5,6-dichloropyridine-3-carboxylate
CID 3288046
[2-[[(4-ethylphenyl)-thiophen-2-ylmethyl]amino]-2-oxoethyl] 5-amino-6-chloropyridine-3-carboxylate
CID 75396246
[2-(N-methylanilino)-2-oxoethyl] 5,6-dichloropyridine-3-carboxylate
CID 2407310
3-iodoprop-2-ynyl 2-chlorobenzoate
CID 54287715
2-[(2-methylpropan-2-yl)oxy]ethyl 5,6-dichloropyridine-3-carboxylate
CID 112686977
methyl 4-amino-2-chloro-5-(3-methoxyprop-1-ynyl)benzoate
CID 90219733
(2-chlorophenyl)methyl 6-bromopyridine-3-carboxylate
CID 66465143
5-amino-6-[(2-chlorophenyl)methyl-methylamino]pyridine-3-carboxylic acid
CID 81440145
3-phenylpropyl 3-amino-4,5-dichlorobenzoate
CID 63450185

Frequently Asked Questions

What is the IUPAC name of 3-(2-chlorophenyl)prop-2-ynyl 5-amino-6-chloropyridine-3-carboxylate?
The IUPAC name of 3-(2-chlorophenyl)prop-2-ynyl 5-amino-6-chloropyridine-3-carboxylate (CID 75396248) is 3-(2-chlorophenyl)prop-2-ynyl 5-amino-6-chloropyridine-3-carboxylate.
What is the SMILES notation for 3-(2-chlorophenyl)prop-2-ynyl 5-amino-6-chloropyridine-3-carboxylate?
The canonical SMILES for 3-(2-chlorophenyl)prop-2-ynyl 5-amino-6-chloropyridine-3-carboxylate is Nc1cc(C(=O)OCC#Cc2ccccc2Cl)cnc1Cl.
What is the InChIKey of 3-(2-chlorophenyl)prop-2-ynyl 5-amino-6-chloropyridine-3-carboxylate?
The InChIKey is PVDODTCHCVNPFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10Cl2N2O2/c16-12-6-2-1-4-10(12)5-3-7-21-15(20)11-8-13(18)14(17)19-9-11/h1-2,4,6,8-9H,7,18H2.
What are the key properties of 3-(2-chlorophenyl)prop-2-ynyl 5-amino-6-chloropyridine-3-carboxylate?
3-(2-chlorophenyl)prop-2-ynyl 5-amino-6-chloropyridine-3-carboxylate has a molecular weight of 321.16 g/mol, XLogP of 3.18, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chlorophenyl)prop-2-ynyl 5-amino-6-chloropyridine-3-carboxylate is sourced from PubChem (CID 75396248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).