(E)-hex-2-enoic acid;pyridine-4-carboxamide

C12H16N2O3 — CID 139145861

IUPAC(E)-hex-2-enoic acid;pyridine-4-carboxamide
SMILESCCC/C=C/C(=O)O.NC(=O)c1ccncc1
InChIInChI=1S/C6H6N2O.C6H10O2/c7-6(9)5-1-3-8-4-2-5;1-2-3-4-5-6(7)8/h1-4H,(H2,7,9);4-5H,2-3H2,1H3,(H,7,8)/b;5-4+
InChIKeyXIVQEJMZDWFPSP-RCKHEGBHSA-N
MW236.27 g/mol
LogP1.61
Rot. Bonds4

About (E)-hex-2-enoic acid;pyridine-4-carboxamide

(E)-hex-2-enoic acid;pyridine-4-carboxamide (PubChem CID 139145861) has the molecular formula C12H16N2O3 and a molecular weight of 236.27 g/mol. Its IUPAC name is (E)-hex-2-enoic acid;pyridine-4-carboxamide.

Molecular Properties

Compound Name(E)-hex-2-enoic acid;pyridine-4-carboxamide
PubChem CID139145861
Molecular FormulaC12H16N2O3
Molecular Weight236.27 g/mol
Exact Mass236.12
IUPAC Name(E)-hex-2-enoic acid;pyridine-4-carboxamide
SMILESCCC/C=C/C(=O)O.NC(=O)c1ccncc1
InChIInChI=1S/C6H6N2O.C6H10O2/c7-6(9)5-1-3-8-4-2-5;1-2-3-4-5-6(7)8/h1-4H,(H2,7,9);4-5H,2-3H2,1H3,(H,7,8)/b;5-4+
InChIKeyXIVQEJMZDWFPSP-RCKHEGBHSA-N
XLogP1.61
TPSA93.28 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.27
LogP ≤ 51.61
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

propan-2-one;pyridine-4-carboxamide
CID 174689468
(E)-hex-2-enoic acid
CID 5282707
copper;acetic acid;bis(pyridine-4-carboxamide);diacetate
CID 139155367
benzamide;pyridine-4-carboxamide
CID 175267661
pyridine;pyridine-4-carboxamide
CID 70513287
hydrazine;pyridine-4-carboxamide;hydrate
CID 170336563
docosakis(hex-2-enoic acid);phosphane
CID 174896095
6-pyridin-4-ylhex-2-enoic acid
CID 54082671
nonanedioic acid;bis(pyridine-4-carboxamide)
CID 139205511
octadec-2-enedioic acid;pyridine-3-carboxamide
CID 175122961
4-[(3Z,5Z)-nona-3,5-dien-5-yl]pyridine
CID 97114967
1,3-difluorobenzene;hex-2-enoic acid
CID 159871894

Frequently Asked Questions

What is the IUPAC name of (E)-hex-2-enoic acid;pyridine-4-carboxamide?
The IUPAC name of (E)-hex-2-enoic acid;pyridine-4-carboxamide (CID 139145861) is (E)-hex-2-enoic acid;pyridine-4-carboxamide.
What is the SMILES notation for (E)-hex-2-enoic acid;pyridine-4-carboxamide?
The canonical SMILES for (E)-hex-2-enoic acid;pyridine-4-carboxamide is CCC/C=C/C(=O)O.NC(=O)c1ccncc1.
What is the InChIKey of (E)-hex-2-enoic acid;pyridine-4-carboxamide?
The InChIKey is XIVQEJMZDWFPSP-RCKHEGBHSA-N. The full InChI is InChI=1S/C6H6N2O.C6H10O2/c7-6(9)5-1-3-8-4-2-5;1-2-3-4-5-6(7)8/h1-4H,(H2,7,9);4-5H,2-3H2,1H3,(H,7,8)/b;5-4+.
What are the key properties of (E)-hex-2-enoic acid;pyridine-4-carboxamide?
(E)-hex-2-enoic acid;pyridine-4-carboxamide has a molecular weight of 236.27 g/mol, XLogP of 1.61, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-hex-2-enoic acid;pyridine-4-carboxamide is sourced from PubChem (CID 139145861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).