N-(1-cyanoethyl)-3,4-dihydro-2H-chromene-4-carboxamide

C13H14N2O2 — CID 55248313

IUPACN-(1-cyanoethyl)-3,4-dihydro-2H-chromene-4-carboxamide
SMILESCC(C#N)NC(=O)C1CCOc2ccccc21
InChIInChI=1S/C13H14N2O2/c1-9(8-14)15-13(16)11-6-7-17-12-5-3-2-4-10(11)12/h2-5,9,11H,6-7H2,1H3,(H,15,16)
InChIKeyGIHMFIQGANYJJC-UHFFFAOYSA-N
MW230.27 g/mol
LogP1.58
Rot. Bonds2

About N-(1-cyanoethyl)-3,4-dihydro-2H-chromene-4-carboxamide

N-(1-cyanoethyl)-3,4-dihydro-2H-chromene-4-carboxamide (PubChem CID 55248313) has the molecular formula C13H14N2O2 and a molecular weight of 230.27 g/mol. Its IUPAC name is N-(1-cyanoethyl)-3,4-dihydro-2H-chromene-4-carboxamide.

Molecular Properties

Compound NameN-(1-cyanoethyl)-3,4-dihydro-2H-chromene-4-carboxamide
PubChem CID55248313
Molecular FormulaC13H14N2O2
Molecular Weight230.27 g/mol
Exact Mass230.11
IUPAC NameN-(1-cyanoethyl)-3,4-dihydro-2H-chromene-4-carboxamide
SMILESCC(C#N)NC(=O)C1CCOc2ccccc21
InChIInChI=1S/C13H14N2O2/c1-9(8-14)15-13(16)11-6-7-17-12-5-3-2-4-10(11)12/h2-5,9,11H,6-7H2,1H3,(H,15,16)
InChIKeyGIHMFIQGANYJJC-UHFFFAOYSA-N
XLogP1.58
TPSA62.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.27
LogP ≤ 51.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-(1-phenylethyl)-3,4-dihydro-2H-chromene-4-carboxamide
CID 110648022
(3S)-3-[[(4R)-3,4-dihydro-2H-chromene-4-carbonyl]amino]butanoic acid
CID 97211252
N-[(2S)-1-hydroxy-3-methylbutan-2-yl]-3,4-dihydro-2H-chromene-4-carboxamide
CID 79246427
N-[(2S)-2-hydroxypropyl]-3,4-dihydro-2H-chromene-4-carboxamide
CID 83030362
N-(2-cyanoethyl)-3,4-dihydro-2H-chromene-4-carboxamide
CID 63708655
N-[2-(methylamino)propyl]-3,4-dihydro-2H-chromene-4-carboxamide
CID 103512642
(2R)-3-[[(4S)-3,4-dihydro-2H-chromene-4-carbonyl]amino]-2-methylpropanoic acid
CID 124556466
(3S)-N-[(2R)-1-cyanopropan-2-yl]-2,3-dihydro-1-benzofuran-3-carboxamide
CID 95359121
N-(1-cyanopropan-2-yl)-N-methyl-3,4-dihydro-2H-chromene-4-carboxamide
CID 63297027
N-[(2R)-2-(ethylamino)propyl]-3,4-dihydro-2H-chromene-4-carboxamide
CID 120652271
N-(3-amino-2-methylpropyl)-3,4-dihydro-2H-chromene-4-carboxamide;hydrochloride
CID 119996124
2-[(3,4-dihydro-2H-chromene-4-carbonylamino)methyl]-3-methylbutanoic acid
CID 65220663

Frequently Asked Questions

What is the IUPAC name of N-(1-cyanoethyl)-3,4-dihydro-2H-chromene-4-carboxamide?
The IUPAC name of N-(1-cyanoethyl)-3,4-dihydro-2H-chromene-4-carboxamide (CID 55248313) is N-(1-cyanoethyl)-3,4-dihydro-2H-chromene-4-carboxamide.
What is the SMILES notation for N-(1-cyanoethyl)-3,4-dihydro-2H-chromene-4-carboxamide?
The canonical SMILES for N-(1-cyanoethyl)-3,4-dihydro-2H-chromene-4-carboxamide is CC(C#N)NC(=O)C1CCOc2ccccc21.
What is the InChIKey of N-(1-cyanoethyl)-3,4-dihydro-2H-chromene-4-carboxamide?
The InChIKey is GIHMFIQGANYJJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O2/c1-9(8-14)15-13(16)11-6-7-17-12-5-3-2-4-10(11)12/h2-5,9,11H,6-7H2,1H3,(H,15,16).
What are the key properties of N-(1-cyanoethyl)-3,4-dihydro-2H-chromene-4-carboxamide?
N-(1-cyanoethyl)-3,4-dihydro-2H-chromene-4-carboxamide has a molecular weight of 230.27 g/mol, XLogP of 1.58, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-cyanoethyl)-3,4-dihydro-2H-chromene-4-carboxamide is sourced from PubChem (CID 55248313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).