(5-cyano-4-pentyl-1,4-dihydropyridin-3-yl) hydrogen carbonate

C12H16N2O3 — CID 67018084

IUPAC(5-cyano-4-pentyl-1,4-dihydropyridin-3-yl) hydrogen carbonate
SMILESCCCCCC1C(C#N)=CNC=C1OC(=O)O
InChIInChI=1S/C12H16N2O3/c1-2-3-4-5-10-9(6-13)7-14-8-11(10)17-12(15)16/h7-8,10,14H,2-5H2,1H3,(H,15,16)
InChIKeySNTJQOYMMXAZOL-UHFFFAOYSA-N
MW236.27 g/mol
LogP2.73
Rot. Bonds5

About (5-cyano-4-pentyl-1,4-dihydropyridin-3-yl) hydrogen carbonate

(5-cyano-4-pentyl-1,4-dihydropyridin-3-yl) hydrogen carbonate (PubChem CID 67018084) has the molecular formula C12H16N2O3 and a molecular weight of 236.27 g/mol. Its IUPAC name is (5-cyano-4-pentyl-1,4-dihydropyridin-3-yl) hydrogen carbonate.

Molecular Properties

Compound Name(5-cyano-4-pentyl-1,4-dihydropyridin-3-yl) hydrogen carbonate
PubChem CID67018084
Molecular FormulaC12H16N2O3
Molecular Weight236.27 g/mol
Exact Mass236.12
IUPAC Name(5-cyano-4-pentyl-1,4-dihydropyridin-3-yl) hydrogen carbonate
SMILESCCCCCC1C(C#N)=CNC=C1OC(=O)O
InChIInChI=1S/C12H16N2O3/c1-2-3-4-5-10-9(6-13)7-14-8-11(10)17-12(15)16/h7-8,10,14H,2-5H2,1H3,(H,15,16)
InChIKeySNTJQOYMMXAZOL-UHFFFAOYSA-N
XLogP2.73
TPSA82.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.27
LogP ≤ 52.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-pentyl-2,3-dihydro-1H-imidazole-4,5-dicarbonitrile
CID 19706099
(3,4-dicyanophenyl) 4-pentylcyclohexane-1-carboxylate
CID 22359273
4-hexyl-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylic acid
CID 67652768
(3-chloro-4-cyanophenyl) 4-hexylcyclohexane-1-carboxylate
CID 70559218
(2,3-dicyano-4-pentoxyphenyl) 4-butylcyclohexane-1-carboxylate
CID 558255
(2-phenylphenyl) 4-pentylcyclohexane-1-carboxylate
CID 139656979
2-[[6,10,12,16,18,22,24-heptakis(carboxymethoxy)-2,8,14,20-tetraoctyl-4-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaenyl]oxy]acetic acid
CID 102099370
(4-cyano-2,3-difluorophenyl) 4-(4-octylcyclohexyl)cyclohexane-1-carboxylate
CID 23051994
[(2R,8R,14R,20R)-10,16,22-tris[(2-chloroacetyl)oxy]-6,12,18,24-tetramethoxy-2,8,14,20-tetrapentyl-4-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3,5,7(28),9,11,13(27),15,17,19(26),21,23-dodecaenyl] 2-chloroacetate
CID 139082284
[4-[2-(4-cyanophenyl)ethyl]phenyl] 4-pentylcyclohexane-1-carboxylate
CID 70404440
4,4-diacetyl-5-dodecylimidazolidin-2-one
CID 154266735
(4-pentylcyclohexyl) hydrogen carbonate
CID 22076680

Frequently Asked Questions

What is the IUPAC name of (5-cyano-4-pentyl-1,4-dihydropyridin-3-yl) hydrogen carbonate?
The IUPAC name of (5-cyano-4-pentyl-1,4-dihydropyridin-3-yl) hydrogen carbonate (CID 67018084) is (5-cyano-4-pentyl-1,4-dihydropyridin-3-yl) hydrogen carbonate.
What is the SMILES notation for (5-cyano-4-pentyl-1,4-dihydropyridin-3-yl) hydrogen carbonate?
The canonical SMILES for (5-cyano-4-pentyl-1,4-dihydropyridin-3-yl) hydrogen carbonate is CCCCCC1C(C#N)=CNC=C1OC(=O)O.
What is the InChIKey of (5-cyano-4-pentyl-1,4-dihydropyridin-3-yl) hydrogen carbonate?
The InChIKey is SNTJQOYMMXAZOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O3/c1-2-3-4-5-10-9(6-13)7-14-8-11(10)17-12(15)16/h7-8,10,14H,2-5H2,1H3,(H,15,16).
What are the key properties of (5-cyano-4-pentyl-1,4-dihydropyridin-3-yl) hydrogen carbonate?
(5-cyano-4-pentyl-1,4-dihydropyridin-3-yl) hydrogen carbonate has a molecular weight of 236.27 g/mol, XLogP of 2.73, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5-cyano-4-pentyl-1,4-dihydropyridin-3-yl) hydrogen carbonate is sourced from PubChem (CID 67018084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).