[1-[(6-chloro-3-pyridinyl)methyl]-5-methylpyrrol-3-yl] hydrogen carbonate

C12H11ClN2O3 — CID 87377478

IUPAC[1-[(6-chloro-3-pyridinyl)methyl]-5-methylpyrrol-3-yl] hydrogen carbonate
SMILESCc1cc(OC(=O)O)cn1Cc1ccc(Cl)nc1
InChIInChI=1S/C12H11ClN2O3/c1-8-4-10(18-12(16)17)7-15(8)6-9-2-3-11(13)14-5-9/h2-5,7H,6H2,1H3,(H,16,17)
InChIKeyBNZZDCFPTZFPCZ-UHFFFAOYSA-N
MW266.68 g/mol
LogP2.95
Rot. Bonds3

About [1-[(6-chloro-3-pyridinyl)methyl]-5-methylpyrrol-3-yl] hydrogen carbonate

[1-[(6-chloro-3-pyridinyl)methyl]-5-methylpyrrol-3-yl] hydrogen carbonate (PubChem CID 87377478) has the molecular formula C12H11ClN2O3 and a molecular weight of 266.68 g/mol. Its IUPAC name is [1-[(6-chloro-3-pyridinyl)methyl]-5-methylpyrrol-3-yl] hydrogen carbonate.

Molecular Properties

Compound Name[1-[(6-chloro-3-pyridinyl)methyl]-5-methylpyrrol-3-yl] hydrogen carbonate
PubChem CID87377478
Molecular FormulaC12H11ClN2O3
Molecular Weight266.68 g/mol
Exact Mass266.05
IUPAC Name[1-[(6-chloro-3-pyridinyl)methyl]-5-methylpyrrol-3-yl] hydrogen carbonate
SMILESCc1cc(OC(=O)O)cn1Cc1ccc(Cl)nc1
InChIInChI=1S/C12H11ClN2O3/c1-8-4-10(18-12(16)17)7-15(8)6-9-2-3-11(13)14-5-9/h2-5,7H,6H2,1H3,(H,16,17)
InChIKeyBNZZDCFPTZFPCZ-UHFFFAOYSA-N
XLogP2.95
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.68
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[4-[(6-chloro-3-pyridinyl)methyl]-5-methyl-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl] acetate
CID 118594640
2-[1-[(6-chloro-3-pyridinyl)methyl]indol-6-yl]acetic acid
CID 86707249
1-[(6-chloro-3-pyridinyl)methyl]-5-methyltriazole-4-carboxylic acid
CID 53364684
[(E)-[1-[(6-chloro-3-pyridinyl)methyl]-2-pyridinylidene]amino] acetate
CID 144865775
2-chloro-5-[(4-methylpyrazol-1-yl)methyl]pyridine
CID 60872723
5-[(6-chloro-3-pyridinyl)methyl]-2-methylpyrazolo[1,5-a]pyrazin-4-one
CID 104734892
S-[(6-chloro-3-pyridinyl)methyl] ethanethioate
CID 6420468
2-[(6-chloro-3-pyridinyl)methyl]-2-methylpropanedioic acid
CID 54283815
2-[(6-chloro-3-pyridinyl)methyl]-2-ethylbutanoic acid
CID 83067640
ethane;methyl 2-(6-chloro-3-pyridinyl)acetate
CID 142918982
3-[(6-chloro-3-pyridinyl)methyl]-1,3-thiazol-2-one
CID 63312214
ethyl 3-[(6-chloro-3-pyridinyl)methyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate
CID 38924545

Frequently Asked Questions

What is the IUPAC name of [1-[(6-chloro-3-pyridinyl)methyl]-5-methylpyrrol-3-yl] hydrogen carbonate?
The IUPAC name of [1-[(6-chloro-3-pyridinyl)methyl]-5-methylpyrrol-3-yl] hydrogen carbonate (CID 87377478) is [1-[(6-chloro-3-pyridinyl)methyl]-5-methylpyrrol-3-yl] hydrogen carbonate.
What is the SMILES notation for [1-[(6-chloro-3-pyridinyl)methyl]-5-methylpyrrol-3-yl] hydrogen carbonate?
The canonical SMILES for [1-[(6-chloro-3-pyridinyl)methyl]-5-methylpyrrol-3-yl] hydrogen carbonate is Cc1cc(OC(=O)O)cn1Cc1ccc(Cl)nc1.
What is the InChIKey of [1-[(6-chloro-3-pyridinyl)methyl]-5-methylpyrrol-3-yl] hydrogen carbonate?
The InChIKey is BNZZDCFPTZFPCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11ClN2O3/c1-8-4-10(18-12(16)17)7-15(8)6-9-2-3-11(13)14-5-9/h2-5,7H,6H2,1H3,(H,16,17).
What are the key properties of [1-[(6-chloro-3-pyridinyl)methyl]-5-methylpyrrol-3-yl] hydrogen carbonate?
[1-[(6-chloro-3-pyridinyl)methyl]-5-methylpyrrol-3-yl] hydrogen carbonate has a molecular weight of 266.68 g/mol, XLogP of 2.95, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(6-chloro-3-pyridinyl)methyl]-5-methylpyrrol-3-yl] hydrogen carbonate is sourced from PubChem (CID 87377478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).