butyl 2-imino-2-pyridin-3-ylacetate

C11H14N2O2 — CID 139939287

IUPACbutyl 2-imino-2-pyridin-3-ylacetate
SMILES[H]/N=C(\C(=O)OCCCC)c1cccnc1
InChIInChI=1S/C11H14N2O2/c1-2-3-7-15-11(14)10(12)9-5-4-6-13-8-9/h4-6,8,12H,2-3,7H2,1H3/b12-10-
InChIKeyDTAGRFIGJQMWKV-BENRWUELSA-N
MW206.25 g/mol
LogP1.79
Rot. Bonds5

About butyl 2-imino-2-pyridin-3-ylacetate

butyl 2-imino-2-pyridin-3-ylacetate (PubChem CID 139939287) has the molecular formula C11H14N2O2 and a molecular weight of 206.25 g/mol. Its IUPAC name is butyl 2-imino-2-pyridin-3-ylacetate.

Molecular Properties

Compound Namebutyl 2-imino-2-pyridin-3-ylacetate
PubChem CID139939287
Molecular FormulaC11H14N2O2
Molecular Weight206.25 g/mol
Exact Mass206.11
IUPAC Namebutyl 2-imino-2-pyridin-3-ylacetate
SMILES[H]/N=C(\C(=O)OCCCC)c1cccnc1
InChIInChI=1S/C11H14N2O2/c1-2-3-7-15-11(14)10(12)9-5-4-6-13-8-9/h4-6,8,12H,2-3,7H2,1H3/b12-10-
InChIKeyDTAGRFIGJQMWKV-BENRWUELSA-N
XLogP1.79
TPSA63.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.25
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

butyl N-(pyridine-3-carboximidoyl)carbamate
CID 173285765
heptyl pyridine-3-carboxylate
CID 531638
dioctadecyl 2-(dipyridin-3-ylmethylidene)propanedioate
CID 102008253
propyl pyridine-3-carboximidate
CID 11819373
1-pyridin-3-ylpentan-1-imine
CID 19790330
1-pyridin-3-ylpentan-1-one
CID 12648543
[(E)-hexadec-9-enyl] pyridine-3-carboxylate
CID 91712082
butyl N-cyanopyridine-3-carboximidate
CID 10375608
(E)-2-bromo-1-pyridin-3-ylbut-2-en-1-imine
CID 118504147
1-pyridin-3-ylundecan-1-one
CID 19756112
3-(dimethylamino)propyl pyridine-3-carboxylate
CID 141402583
dodec-9-ynyl pyridine-3-carboxylate
CID 531745

Frequently Asked Questions

What is the IUPAC name of butyl 2-imino-2-pyridin-3-ylacetate?
The IUPAC name of butyl 2-imino-2-pyridin-3-ylacetate (CID 139939287) is butyl 2-imino-2-pyridin-3-ylacetate.
What is the SMILES notation for butyl 2-imino-2-pyridin-3-ylacetate?
The canonical SMILES for butyl 2-imino-2-pyridin-3-ylacetate is [H]/N=C(\C(=O)OCCCC)c1cccnc1.
What is the InChIKey of butyl 2-imino-2-pyridin-3-ylacetate?
The InChIKey is DTAGRFIGJQMWKV-BENRWUELSA-N. The full InChI is InChI=1S/C11H14N2O2/c1-2-3-7-15-11(14)10(12)9-5-4-6-13-8-9/h4-6,8,12H,2-3,7H2,1H3/b12-10-.
What are the key properties of butyl 2-imino-2-pyridin-3-ylacetate?
butyl 2-imino-2-pyridin-3-ylacetate has a molecular weight of 206.25 g/mol, XLogP of 1.79, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-imino-2-pyridin-3-ylacetate is sourced from PubChem (CID 139939287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).