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

C13H14N2O2 — CID 63708655

IUPACN-(2-cyanoethyl)-3,4-dihydro-2H-chromene-4-carboxamide
SMILESN#CCCNC(=O)C1CCOc2ccccc21
InChIInChI=1S/C13H14N2O2/c14-7-3-8-15-13(16)11-6-9-17-12-5-2-1-4-10(11)12/h1-2,4-5,11H,3,6,8-9H2,(H,15,16)
InChIKeyASSSQNJCKUFLKA-UHFFFAOYSA-N
MW230.27 g/mol
LogP1.58
Rot. Bonds3

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

N-(2-cyanoethyl)-3,4-dihydro-2H-chromene-4-carboxamide (PubChem CID 63708655) has the molecular formula C13H14N2O2 and a molecular weight of 230.27 g/mol. Its IUPAC name is N-(2-cyanoethyl)-3,4-dihydro-2H-chromene-4-carboxamide.

Molecular Properties

Compound NameN-(2-cyanoethyl)-3,4-dihydro-2H-chromene-4-carboxamide
PubChem CID63708655
Molecular FormulaC13H14N2O2
Molecular Weight230.27 g/mol
Exact Mass230.11
IUPAC NameN-(2-cyanoethyl)-3,4-dihydro-2H-chromene-4-carboxamide
SMILESN#CCCNC(=O)C1CCOc2ccccc21
InChIInChI=1S/C13H14N2O2/c14-7-3-8-15-13(16)11-6-9-17-12-5-2-1-4-10(11)12/h1-2,4-5,11H,3,6,8-9H2,(H,15,16)
InChIKeyASSSQNJCKUFLKA-UHFFFAOYSA-N
XLogP1.58
TPSA62.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
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

Computed Properties (RDKit)

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

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Related Compounds

N-(2-aminoethyl)-3,4-dihydro-2H-chromene-4-carboxamide
CID 63710623
N-(2-phenylethyl)-3,4-dihydro-2H-chromene-4-carboxamide
CID 110648358
N-[3-(methylamino)propyl]-3,4-dihydro-2H-chromene-4-carboxamide
CID 63709735
N-(3,3-dimethyl-2-oxobutyl)-3,4-dihydro-2H-chromene-4-carboxamide
CID 64992086
N-[2-(3-hydroxypropylsulfanyl)ethyl]-3,4-dihydro-2H-chromene-4-carboxamide
CID 103767456
(2S)-3-(3,4-dihydro-2H-chromene-4-carbonylamino)-2-hydroxypropanoic acid
CID 107833282
N-[(2S)-2-hydroxypropyl]-3,4-dihydro-2H-chromene-4-carboxamide
CID 83030362
N-[2-(2-methylprop-2-enoxy)ethyl]-3,4-dihydro-2H-chromene-4-carboxamide
CID 115700275
N-[(2-chlorophenyl)methyl]-3,4-dihydro-2H-chromene-4-carboxamide
CID 110648124
N-(1-cyanoethyl)-3,4-dihydro-2H-chromene-4-carboxamide
CID 55248313
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

Frequently Asked Questions

What is the IUPAC name of N-(2-cyanoethyl)-3,4-dihydro-2H-chromene-4-carboxamide?
The IUPAC name of N-(2-cyanoethyl)-3,4-dihydro-2H-chromene-4-carboxamide (CID 63708655) is N-(2-cyanoethyl)-3,4-dihydro-2H-chromene-4-carboxamide.
What is the SMILES notation for N-(2-cyanoethyl)-3,4-dihydro-2H-chromene-4-carboxamide?
The canonical SMILES for N-(2-cyanoethyl)-3,4-dihydro-2H-chromene-4-carboxamide is N#CCCNC(=O)C1CCOc2ccccc21.
What is the InChIKey of N-(2-cyanoethyl)-3,4-dihydro-2H-chromene-4-carboxamide?
The InChIKey is ASSSQNJCKUFLKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O2/c14-7-3-8-15-13(16)11-6-9-17-12-5-2-1-4-10(11)12/h1-2,4-5,11H,3,6,8-9H2,(H,15,16).
What are the key properties of N-(2-cyanoethyl)-3,4-dihydro-2H-chromene-4-carboxamide?
N-(2-cyanoethyl)-3,4-dihydro-2H-chromene-4-carboxamide has a molecular weight of 230.27 g/mol, XLogP of 1.58, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-cyanoethyl)-3,4-dihydro-2H-chromene-4-carboxamide is sourced from PubChem (CID 63708655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).