2-benzylpyridine;(Z)-but-2-enedioic acid

C16H15NO4 — CID 5356234

IUPAC2-benzylpyridine;(Z)-but-2-enedioic acid
SMILESO=C(O)/C=C\C(=O)O.c1ccc(Cc2ccccn2)cc1
InChIInChI=1S/C12H11N.C4H4O4/c1-2-6-11(7-3-1)10-12-8-4-5-9-13-12;5-3(6)1-2-4(7)8/h1-9H,10H2;1-2H,(H,5,6)(H,7,8)/b;2-1-
InChIKeyBDLSYPJJKPRHBC-BTJKTKAUSA-N
MW285.30 g/mol
LogP2.38
Rot. Bonds4

About 2-benzylpyridine;(Z)-but-2-enedioic acid

2-benzylpyridine;(Z)-but-2-enedioic acid (PubChem CID 5356234) has the molecular formula C16H15NO4 and a molecular weight of 285.30 g/mol. Its IUPAC name is 2-benzylpyridine;(Z)-but-2-enedioic acid.

Molecular Properties

Compound Name2-benzylpyridine;(Z)-but-2-enedioic acid
PubChem CID5356234
Molecular FormulaC16H15NO4
Molecular Weight285.30 g/mol
Exact Mass285.10
IUPAC Name2-benzylpyridine;(Z)-but-2-enedioic acid
SMILESO=C(O)/C=C\C(=O)O.c1ccc(Cc2ccccn2)cc1
InChIInChI=1S/C12H11N.C4H4O4/c1-2-6-11(7-3-1)10-12-8-4-5-9-13-12;5-3(6)1-2-4(7)8/h1-9H,10H2;1-2H,(H,5,6)(H,7,8)/b;2-1-
InChIKeyBDLSYPJJKPRHBC-BTJKTKAUSA-N
XLogP2.38
TPSA87.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.30
LogP ≤ 52.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-[4-(pyridin-2-ylmethyl)phenyl]propanoic acid
CID 19840714
(E)-but-2-enedioic acid;2-pyridin-2-ylpyridine
CID 139063802
(E)-2-methyl-3-[4-(pyridin-2-ylmethyl)phenyl]prop-2-enoic acid;hydrochloride
CID 66781094
(Z)-but-2-enedioic acid;bis(trimethoxy(2-pyridin-2-ylethyl)silane)
CID 173055339
2-[[3,5-bis(pyridin-2-ylmethyl)phenyl]methyl]pyridine
CID 102075718
bis(azepin-2-one);bis((E)-but-2-enedioic acid)
CID 67657708
[4-(pyridin-2-ylmethyl)phenyl] carbamate
CID 174850668
acetic acid;2-ethylpyridine
CID 70072313
(E)-4-oxo-4-[prop-2-enyl(pyridin-2-ylmethyl)amino]but-2-enoic acid
CID 39349109
2,4-dioxo-4-[3-(pyridin-2-ylmethyl)phenyl]butanoic acid
CID 22613036
acetic acid;pyridin-2-ylmethanethiol
CID 20560339
acetic acid;2-(chloromethyl)pyridine
CID 174751578

Frequently Asked Questions

What is the IUPAC name of 2-benzylpyridine;(Z)-but-2-enedioic acid?
The IUPAC name of 2-benzylpyridine;(Z)-but-2-enedioic acid (CID 5356234) is 2-benzylpyridine;(Z)-but-2-enedioic acid.
What is the SMILES notation for 2-benzylpyridine;(Z)-but-2-enedioic acid?
The canonical SMILES for 2-benzylpyridine;(Z)-but-2-enedioic acid is O=C(O)/C=C\C(=O)O.c1ccc(Cc2ccccn2)cc1.
What is the InChIKey of 2-benzylpyridine;(Z)-but-2-enedioic acid?
The InChIKey is BDLSYPJJKPRHBC-BTJKTKAUSA-N. The full InChI is InChI=1S/C12H11N.C4H4O4/c1-2-6-11(7-3-1)10-12-8-4-5-9-13-12;5-3(6)1-2-4(7)8/h1-9H,10H2;1-2H,(H,5,6)(H,7,8)/b;2-1-.
What are the key properties of 2-benzylpyridine;(Z)-but-2-enedioic acid?
2-benzylpyridine;(Z)-but-2-enedioic acid has a molecular weight of 285.30 g/mol, XLogP of 2.38, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzylpyridine;(Z)-but-2-enedioic acid is sourced from PubChem (CID 5356234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).