cis-(1R,2S)-N-(2-cyanoethyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-nitrocyclopropane-1-carboxamide

C15H15N3O5 — CID 95623336

IUPACcis-(1R,2S)-N-(2-cyanoethyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-nitrocyclopropane-1-carboxamide
SMILESN#CCCN(C(=O)[C@@H]1C[C@@H]1[N+](=O)[O-])c1ccc2c(c1)OCCO2
InChIInChI=1S/C15H15N3O5/c16-4-1-5-17(15(19)11-9-12(11)18(20)21)10-2-3-13-14(8-10)23-7-6-22-13/h2-3,8,11-12H,1,5-7,9H2/t11-,12+/m1/s1
InChIKeyQWYVANHJFWXDHV-NEPJUHHUSA-N
MW317.30 g/mol
LogP1.37
Rot. Bonds5

About cis-(1R,2S)-N-(2-cyanoethyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-nitrocyclopropane-1-carboxamide

cis-(1R,2S)-N-(2-cyanoethyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-nitrocyclopropane-1-carboxamide (PubChem CID 95623336) has the molecular formula C15H15N3O5 and a molecular weight of 317.30 g/mol. Its IUPAC name is cis-(1R,2S)-N-(2-cyanoethyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-nitrocyclopropane-1-carboxamide.

Molecular Properties

Compound Namecis-(1R,2S)-N-(2-cyanoethyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-nitrocyclopropane-1-carboxamide
PubChem CID95623336
Molecular FormulaC15H15N3O5
Molecular Weight317.30 g/mol
Exact Mass317.10
IUPAC Namecis-(1R,2S)-N-(2-cyanoethyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-nitrocyclopropane-1-carboxamide
SMILESN#CCCN(C(=O)[C@@H]1C[C@@H]1[N+](=O)[O-])c1ccc2c(c1)OCCO2
InChIInChI=1S/C15H15N3O5/c16-4-1-5-17(15(19)11-9-12(11)18(20)21)10-2-3-13-14(8-10)23-7-6-22-13/h2-3,8,11-12H,1,5-7,9H2/t11-,12+/m1/s1
InChIKeyQWYVANHJFWXDHV-NEPJUHHUSA-N
XLogP1.37
TPSA105.70 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.30
LogP ≤ 51.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

cis-(1S,2R)-N-(2-cyanoethyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-pyridin-3-ylcyclopropane-1-carboxamide
CID 96526631
[2-[2-cyanoethyl(2,3-dihydro-1,4-benzodioxin-6-yl)amino]-2-oxoethyl] 4-nitrobenzoate
CID 2676029
N-(2-cyanoethyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(2,3,5,6-tetramethylphenyl)sulfanylacetamide
CID 7468688
[2-[2-cyanoethyl(2,3-dihydro-1,4-benzodioxin-6-yl)amino]-2-oxoethyl] 2,5-dimethylfuran-3-carboxylate
CID 2676150
[2-[2-cyanoethyl(2,3-dihydro-1,4-benzodioxin-6-yl)amino]-2-oxoethyl] 4-chlorobenzoate
CID 2676008
2-(1,3-benzothiazol-2-ylsulfanyl)-N-(2-cyanoethyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide
CID 2675990
N-(2-cyanoethyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide
CID 7785186
[2-[2-cyanoethyl(2,3-dihydro-1,4-benzodioxin-6-yl)amino]-2-oxoethyl] 4-formylbenzoate
CID 7966638
[2-[2-cyanoethyl(2,3-dihydro-1,4-benzodioxin-6-yl)amino]-2-oxoethyl] 2-(4-fluorophenyl)acetate
CID 7759410
2-(3-chloro-4-fluorophenoxy)-N-(2-cyanoethyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide
CID 7432989
[2-[2-cyanoethyl(2,3-dihydro-1,4-benzodioxin-6-yl)amino]-2-oxoethyl] 3-methylthiophene-2-carboxylate
CID 2676030
[2-[2-cyanoethyl(2,3-dihydro-1,4-benzodioxin-6-yl)amino]-2-oxoethyl] 2-(4-fluorophenoxy)acetate
CID 7791776

Frequently Asked Questions

What is the IUPAC name of cis-(1R,2S)-N-(2-cyanoethyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-nitrocyclopropane-1-carboxamide?
The IUPAC name of cis-(1R,2S)-N-(2-cyanoethyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-nitrocyclopropane-1-carboxamide (CID 95623336) is cis-(1R,2S)-N-(2-cyanoethyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-nitrocyclopropane-1-carboxamide.
What is the SMILES notation for cis-(1R,2S)-N-(2-cyanoethyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-nitrocyclopropane-1-carboxamide?
The canonical SMILES for cis-(1R,2S)-N-(2-cyanoethyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-nitrocyclopropane-1-carboxamide is N#CCCN(C(=O)[C@@H]1C[C@@H]1[N+](=O)[O-])c1ccc2c(c1)OCCO2.
What is the InChIKey of cis-(1R,2S)-N-(2-cyanoethyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-nitrocyclopropane-1-carboxamide?
The InChIKey is QWYVANHJFWXDHV-NEPJUHHUSA-N. The full InChI is InChI=1S/C15H15N3O5/c16-4-1-5-17(15(19)11-9-12(11)18(20)21)10-2-3-13-14(8-10)23-7-6-22-13/h2-3,8,11-12H,1,5-7,9H2/t11-,12+/m1/s1.
What are the key properties of cis-(1R,2S)-N-(2-cyanoethyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-nitrocyclopropane-1-carboxamide?
cis-(1R,2S)-N-(2-cyanoethyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-nitrocyclopropane-1-carboxamide has a molecular weight of 317.30 g/mol, XLogP of 1.37, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1R,2S)-N-(2-cyanoethyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-nitrocyclopropane-1-carboxamide is sourced from PubChem (CID 95623336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).