6-chloropyridine-3-carbaldehyde;methyl 2-azidoacetate;methyl 6-chloro-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

C18H16Cl2N6O5 — CID 160634737

IUPAC6-chloropyridine-3-carbaldehyde;methyl 2-azidoacetate;methyl 6-chloro-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
SMILESCOC(=O)CN=[N+]=[N-].COC(=O)c1cc2ccc(Cl)nc2[nH]1.O=Cc1ccc(Cl)nc1
InChIInChI=1S/C9H7ClN2O2.C6H4ClNO.C3H5N3O2/c1-14-9(13)6-4-5-2-3-7(10)12-8(5)11-6;7-6-2-1-5(4-9)3-8-6;1-8-3(7)2-5-6-4/h2-4H,1H3,(H,11,12);1-4H;2H2,1H3
InChIKeyRIJUKZAUQJJXIV-UHFFFAOYSA-N
MW467.27 g/mol
LogP4.02
Rot. Bonds4

About 6-chloropyridine-3-carbaldehyde;methyl 2-azidoacetate;methyl 6-chloro-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

6-chloropyridine-3-carbaldehyde;methyl 2-azidoacetate;methyl 6-chloro-1H-pyrrolo[2,3-b]pyridine-2-carboxylate (PubChem CID 160634737) has the molecular formula C18H16Cl2N6O5 and a molecular weight of 467.27 g/mol. Its IUPAC name is 6-chloropyridine-3-carbaldehyde;methyl 2-azidoacetate;methyl 6-chloro-1H-pyrrolo[2,3-b]pyridine-2-carboxylate.

Molecular Properties

Compound Name6-chloropyridine-3-carbaldehyde;methyl 2-azidoacetate;methyl 6-chloro-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
PubChem CID160634737
Molecular FormulaC18H16Cl2N6O5
Molecular Weight467.27 g/mol
Exact Mass466.06
IUPAC Name6-chloropyridine-3-carbaldehyde;methyl 2-azidoacetate;methyl 6-chloro-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
SMILESCOC(=O)CN=[N+]=[N-].COC(=O)c1cc2ccc(Cl)nc2[nH]1.O=Cc1ccc(Cl)nc1
InChIInChI=1S/C9H7ClN2O2.C6H4ClNO.C3H5N3O2/c1-14-9(13)6-4-5-2-3-7(10)12-8(5)11-6;7-6-2-1-5(4-9)3-8-6;1-8-3(7)2-5-6-4/h2-4H,1H3,(H,11,12);1-4H;2H2,1H3
InChIKeyRIJUKZAUQJJXIV-UHFFFAOYSA-N
XLogP4.02
TPSA160.00 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.27
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

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Related Compounds

ethane;methyl 2-(6-chloro-3-pyridinyl)acetate
CID 142918982
methyl 5-nitroso-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
CID 89044907
3-(2-methoxycarbonyl-1H-indol-6-yl)prop-2-enoic acid
CID 169461056
methyl 2-azido-5-formylbenzoate
CID 118695193
methyl 2-[(6-chloro-3-pyridinyl)oxy]acetate
CID 86099194
methyl 2-[(4-methylphenyl)methyl]-1H-imidazole-5-carboxylate
CID 62331146
methyl 6-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
CID 156715206
methyl 7-chloro-1H-pyrrolo[2,3-d]pyridazine-2-carboxylate
CID 83680640
[2-[(6-chloro-1H-pyrrolo[2,3-b]pyridine-2-carbonyl)amino]-6-fluorophenyl] propanoate
CID 87336603
methyl 6-(4-bromobut-1-enyl)-1H-indole-2-carboxylate
CID 170498387
(4-methoxyphenyl) 2-azidoacetate
CID 154028305
methyl 4-amino-3-chloro-6-(6-chloro-3-pyridinyl)pyridine-2-carboxylate
CID 22677295

Frequently Asked Questions

What is the IUPAC name of 6-chloropyridine-3-carbaldehyde;methyl 2-azidoacetate;methyl 6-chloro-1H-pyrrolo[2,3-b]pyridine-2-carboxylate?
The IUPAC name of 6-chloropyridine-3-carbaldehyde;methyl 2-azidoacetate;methyl 6-chloro-1H-pyrrolo[2,3-b]pyridine-2-carboxylate (CID 160634737) is 6-chloropyridine-3-carbaldehyde;methyl 2-azidoacetate;methyl 6-chloro-1H-pyrrolo[2,3-b]pyridine-2-carboxylate.
What is the SMILES notation for 6-chloropyridine-3-carbaldehyde;methyl 2-azidoacetate;methyl 6-chloro-1H-pyrrolo[2,3-b]pyridine-2-carboxylate?
The canonical SMILES for 6-chloropyridine-3-carbaldehyde;methyl 2-azidoacetate;methyl 6-chloro-1H-pyrrolo[2,3-b]pyridine-2-carboxylate is COC(=O)CN=[N+]=[N-].COC(=O)c1cc2ccc(Cl)nc2[nH]1.O=Cc1ccc(Cl)nc1.
What is the InChIKey of 6-chloropyridine-3-carbaldehyde;methyl 2-azidoacetate;methyl 6-chloro-1H-pyrrolo[2,3-b]pyridine-2-carboxylate?
The InChIKey is RIJUKZAUQJJXIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7ClN2O2.C6H4ClNO.C3H5N3O2/c1-14-9(13)6-4-5-2-3-7(10)12-8(5)11-6;7-6-2-1-5(4-9)3-8-6;1-8-3(7)2-5-6-4/h2-4H,1H3,(H,11,12);1-4H;2H2,1H3.
What are the key properties of 6-chloropyridine-3-carbaldehyde;methyl 2-azidoacetate;methyl 6-chloro-1H-pyrrolo[2,3-b]pyridine-2-carboxylate?
6-chloropyridine-3-carbaldehyde;methyl 2-azidoacetate;methyl 6-chloro-1H-pyrrolo[2,3-b]pyridine-2-carboxylate has a molecular weight of 467.27 g/mol, XLogP of 4.02, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloropyridine-3-carbaldehyde;methyl 2-azidoacetate;methyl 6-chloro-1H-pyrrolo[2,3-b]pyridine-2-carboxylate is sourced from PubChem (CID 160634737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).