(2R)-5-chloro-N,N-bis(cyanomethyl)-2,3-dihydro-1-benzofuran-2-carboxamide

C13H10ClN3O2 — CID 95157077

IUPAC(2R)-5-chloro-N,N-bis(cyanomethyl)-2,3-dihydro-1-benzofuran-2-carboxamide
SMILESN#CCN(CC#N)C(=O)[C@H]1Cc2cc(Cl)ccc2O1
InChIInChI=1S/C13H10ClN3O2/c14-10-1-2-11-9(7-10)8-12(19-11)13(18)17(5-3-15)6-4-16/h1-2,7,12H,5-6,8H2/t12-/m1/s1
InChIKeyBMBPZGAHBISQHL-GFCCVEGCSA-N
MW275.69 g/mol
LogP1.52
Rot. Bonds3

About (2R)-5-chloro-N,N-bis(cyanomethyl)-2,3-dihydro-1-benzofuran-2-carboxamide

(2R)-5-chloro-N,N-bis(cyanomethyl)-2,3-dihydro-1-benzofuran-2-carboxamide (PubChem CID 95157077) has the molecular formula C13H10ClN3O2 and a molecular weight of 275.69 g/mol. Its IUPAC name is (2R)-5-chloro-N,N-bis(cyanomethyl)-2,3-dihydro-1-benzofuran-2-carboxamide.

Molecular Properties

Compound Name(2R)-5-chloro-N,N-bis(cyanomethyl)-2,3-dihydro-1-benzofuran-2-carboxamide
PubChem CID95157077
Molecular FormulaC13H10ClN3O2
Molecular Weight275.69 g/mol
Exact Mass275.05
IUPAC Name(2R)-5-chloro-N,N-bis(cyanomethyl)-2,3-dihydro-1-benzofuran-2-carboxamide
SMILESN#CCN(CC#N)C(=O)[C@H]1Cc2cc(Cl)ccc2O1
InChIInChI=1S/C13H10ClN3O2/c14-10-1-2-11-9(7-10)8-12(19-11)13(18)17(5-3-15)6-4-16/h1-2,7,12H,5-6,8H2/t12-/m1/s1
InChIKeyBMBPZGAHBISQHL-GFCCVEGCSA-N
XLogP1.52
TPSA77.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.69
LogP ≤ 51.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2S)-5-chloro-N,N-bis(2-cyanoethyl)-2,3-dihydro-1-benzofuran-2-carboxamide
CID 94813008
5-chloro-2,3-dihydro-1-benzofuran-2-carboxamide
CID 42920084
(2R)-5-chloro-N-(2-cyanoethyl)-N-(pyridin-3-ylmethyl)-2,3-dihydro-1-benzofuran-2-carboxamide
CID 94823023
1-(5-chloro-2,3-dihydro-1-benzofuran-2-yl)ethanone
CID 67297085
5-chloro-N-cyclopropyl-N-(2-hydroxyethyl)-2,3-dihydro-1-benzofuran-2-carboxamide
CID 43577374
(2R)-5-chloro-N-(4-cyanophenyl)-2,3-dihydro-1-benzofuran-2-carboxamide
CID 26689499
(2S)-N-(2-amino-2-oxoethyl)-5-chloro-N-cyclopentyl-2,3-dihydro-1-benzofuran-2-carboxamide
CID 95580315
5-chloro-N-ethyl-N-(4-fluorophenyl)-2,3-dihydro-1-benzofuran-2-carboxamide
CID 18090415
methyl 2-[(5-chloro-2,3-dihydro-1-benzofuran-2-carbonyl)-propan-2-ylamino]acetate
CID 60779368
(2R)-5-chloro-N-methyl-N-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-2,3-dihydro-1-benzofuran-2-carboxamide
CID 9488373
5-chloro-N-ethyl-N-[2-(4-methoxyanilino)-2-oxoethyl]-2,3-dihydro-1-benzofuran-2-carboxamide
CID 46442210
(2R)-5-chloro-N-methyl-N-[2-(4-methylpiperazin-4-ium-1-yl)-2-oxoethyl]-2,3-dihydro-1-benzofuran-2-carboxamide
CID 9488372

Frequently Asked Questions

What is the IUPAC name of (2R)-5-chloro-N,N-bis(cyanomethyl)-2,3-dihydro-1-benzofuran-2-carboxamide?
The IUPAC name of (2R)-5-chloro-N,N-bis(cyanomethyl)-2,3-dihydro-1-benzofuran-2-carboxamide (CID 95157077) is (2R)-5-chloro-N,N-bis(cyanomethyl)-2,3-dihydro-1-benzofuran-2-carboxamide.
What is the SMILES notation for (2R)-5-chloro-N,N-bis(cyanomethyl)-2,3-dihydro-1-benzofuran-2-carboxamide?
The canonical SMILES for (2R)-5-chloro-N,N-bis(cyanomethyl)-2,3-dihydro-1-benzofuran-2-carboxamide is N#CCN(CC#N)C(=O)[C@H]1Cc2cc(Cl)ccc2O1.
What is the InChIKey of (2R)-5-chloro-N,N-bis(cyanomethyl)-2,3-dihydro-1-benzofuran-2-carboxamide?
The InChIKey is BMBPZGAHBISQHL-GFCCVEGCSA-N. The full InChI is InChI=1S/C13H10ClN3O2/c14-10-1-2-11-9(7-10)8-12(19-11)13(18)17(5-3-15)6-4-16/h1-2,7,12H,5-6,8H2/t12-/m1/s1.
What are the key properties of (2R)-5-chloro-N,N-bis(cyanomethyl)-2,3-dihydro-1-benzofuran-2-carboxamide?
(2R)-5-chloro-N,N-bis(cyanomethyl)-2,3-dihydro-1-benzofuran-2-carboxamide has a molecular weight of 275.69 g/mol, XLogP of 1.52, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-5-chloro-N,N-bis(cyanomethyl)-2,3-dihydro-1-benzofuran-2-carboxamide is sourced from PubChem (CID 95157077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).