(Z)-but-2-enedioic acid;N-pyridin-2-ylcyclohexanecarboxamide;hydrate

C16H22N2O6 — CID 174341375

IUPAC(Z)-but-2-enedioic acid;N-pyridin-2-ylcyclohexanecarboxamide;hydrate
SMILESO.O=C(Nc1ccccn1)C1CCCCC1.O=C(O)/C=C\C(=O)O
InChIInChI=1S/C12H16N2O.C4H4O4.H2O/c15-12(10-6-2-1-3-7-10)14-11-8-4-5-9-13-11;5-3(6)1-2-4(7)8;/h4-5,8-10H,1-3,6-7H2,(H,13,14,15);1-2H,(H,5,6)(H,7,8);1H2/b;2-1-;
InChIKeyQGSHDCRODHUMNU-FJOGWHKWSA-N
MW338.36 g/mol
LogP1.49
Rot. Bonds4

About (Z)-but-2-enedioic acid;N-pyridin-2-ylcyclohexanecarboxamide;hydrate

(Z)-but-2-enedioic acid;N-pyridin-2-ylcyclohexanecarboxamide;hydrate (PubChem CID 174341375) has the molecular formula C16H22N2O6 and a molecular weight of 338.36 g/mol. Its IUPAC name is (Z)-but-2-enedioic acid;N-pyridin-2-ylcyclohexanecarboxamide;hydrate.

Molecular Properties

Compound Name(Z)-but-2-enedioic acid;N-pyridin-2-ylcyclohexanecarboxamide;hydrate
PubChem CID174341375
Molecular FormulaC16H22N2O6
Molecular Weight338.36 g/mol
Exact Mass338.15
IUPAC Name(Z)-but-2-enedioic acid;N-pyridin-2-ylcyclohexanecarboxamide;hydrate
SMILESO.O=C(Nc1ccccn1)C1CCCCC1.O=C(O)/C=C\C(=O)O
InChIInChI=1S/C12H16N2O.C4H4O4.H2O/c15-12(10-6-2-1-3-7-10)14-11-8-4-5-9-13-11;5-3(6)1-2-4(7)8;/h4-5,8-10H,1-3,6-7H2,(H,13,14,15);1-2H,(H,5,6)(H,7,8);1H2/b;2-1-;
InChIKeyQGSHDCRODHUMNU-FJOGWHKWSA-N
XLogP1.49
TPSA148.09 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.36
LogP ≤ 51.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (Z)-but-2-enedioic acid;N-pyridin-2-ylcyclohexanecarboxamide;hydrate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(pyridin-2-ylcarbamoyl)cyclohexane-1-carboxylic acid
CID 63789939
cis-(1R,2S)-2-(pyridin-2-ylcarbamoyl)cyclohexane-1-carboxylic acid
CID 756841
(3S)-3-N-pyridin-2-ylpiperidine-1,3-dicarboxamide
CID 51927409
(2E)-2-(cyclohexylmethylidene)-N-pyridin-2-ylcyclopropane-1-carboxamide
CID 15605895
N-[6-(cyclohexanecarbonylamino)-2-pyridinyl]cyclohexanecarboxamide
CID 5223932
(2S)-N-pyridin-2-ylpiperidine-2-carboxamide
CID 103813189
(3R)-3-N-cyclohexyl-1-N-pyridin-2-ylpiperidine-1,3-dicarboxamide
CID 95154562
cyclohexyl N-pyridin-2-ylcarbamate
CID 127539206
ethyl 3-(pyridin-2-ylcarbamoyl)piperidine-1-carboxylate
CID 46578071
(2R)-N-pyridin-2-ylpyrrolidine-2-carboxamide
CID 103813190
3-(cyclooctanecarbonylamino)pyridine-2-carboxylic acid
CID 104740375
N-pyridin-2-yl-1-(thiophene-2-carbonyl)piperidine-3-carboxamide
CID 43053443

Frequently Asked Questions

What is the IUPAC name of (Z)-but-2-enedioic acid;N-pyridin-2-ylcyclohexanecarboxamide;hydrate?
The IUPAC name of (Z)-but-2-enedioic acid;N-pyridin-2-ylcyclohexanecarboxamide;hydrate (CID 174341375) is (Z)-but-2-enedioic acid;N-pyridin-2-ylcyclohexanecarboxamide;hydrate.
What is the SMILES notation for (Z)-but-2-enedioic acid;N-pyridin-2-ylcyclohexanecarboxamide;hydrate?
The canonical SMILES for (Z)-but-2-enedioic acid;N-pyridin-2-ylcyclohexanecarboxamide;hydrate is O.O=C(Nc1ccccn1)C1CCCCC1.O=C(O)/C=C\C(=O)O.
What is the InChIKey of (Z)-but-2-enedioic acid;N-pyridin-2-ylcyclohexanecarboxamide;hydrate?
The InChIKey is QGSHDCRODHUMNU-FJOGWHKWSA-N. The full InChI is InChI=1S/C12H16N2O.C4H4O4.H2O/c15-12(10-6-2-1-3-7-10)14-11-8-4-5-9-13-11;5-3(6)1-2-4(7)8;/h4-5,8-10H,1-3,6-7H2,(H,13,14,15);1-2H,(H,5,6)(H,7,8);1H2/b;2-1-;.
What are the key properties of (Z)-but-2-enedioic acid;N-pyridin-2-ylcyclohexanecarboxamide;hydrate?
(Z)-but-2-enedioic acid;N-pyridin-2-ylcyclohexanecarboxamide;hydrate has a molecular weight of 338.36 g/mol, XLogP of 1.49, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-but-2-enedioic acid;N-pyridin-2-ylcyclohexanecarboxamide;hydrate is sourced from PubChem (CID 174341375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).