(E)-3-(6-nitro-4H-1,3-benzodioxin-8-yl)-N-[2-[(2S)-oxolan-2-yl]ethyl]prop-2-enamide

C17H20N2O6 — CID 94820789

IUPAC(E)-3-(6-nitro-4H-1,3-benzodioxin-8-yl)-N-[2-[(2S)-oxolan-2-yl]ethyl]prop-2-enamide
SMILESO=C(/C=C/c1cc([N+](=O)[O-])cc2c1OCOC2)NCC[C@@H]1CCCO1
InChIInChI=1S/C17H20N2O6/c20-16(18-6-5-15-2-1-7-24-15)4-3-12-8-14(19(21)22)9-13-10-23-11-25-17(12)13/h3-4,8-9,15H,1-2,5-7,10-11H2,(H,18,20)/b4-3+/t15-/m0/s1
InChIKeyDYAOARZMRNAKID-BWPKMQGJSA-N
MW348.36 g/mol
LogP2.16
Rot. Bonds6

About (E)-3-(6-nitro-4H-1,3-benzodioxin-8-yl)-N-[2-[(2S)-oxolan-2-yl]ethyl]prop-2-enamide

(E)-3-(6-nitro-4H-1,3-benzodioxin-8-yl)-N-[2-[(2S)-oxolan-2-yl]ethyl]prop-2-enamide (PubChem CID 94820789) has the molecular formula C17H20N2O6 and a molecular weight of 348.36 g/mol. Its IUPAC name is (E)-3-(6-nitro-4H-1,3-benzodioxin-8-yl)-N-[2-[(2S)-oxolan-2-yl]ethyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(6-nitro-4H-1,3-benzodioxin-8-yl)-N-[2-[(2S)-oxolan-2-yl]ethyl]prop-2-enamide
PubChem CID94820789
Molecular FormulaC17H20N2O6
Molecular Weight348.36 g/mol
Exact Mass348.13
IUPAC Name(E)-3-(6-nitro-4H-1,3-benzodioxin-8-yl)-N-[2-[(2S)-oxolan-2-yl]ethyl]prop-2-enamide
SMILESO=C(/C=C/c1cc([N+](=O)[O-])cc2c1OCOC2)NCC[C@@H]1CCCO1
InChIInChI=1S/C17H20N2O6/c20-16(18-6-5-15-2-1-7-24-15)4-3-12-8-14(19(21)22)9-13-10-23-11-25-17(12)13/h3-4,8-9,15H,1-2,5-7,10-11H2,(H,18,20)/b4-3+/t15-/m0/s1
InChIKeyDYAOARZMRNAKID-BWPKMQGJSA-N
XLogP2.16
TPSA99.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.36
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(E)-N-[2-[di(propan-2-yl)amino]ethyl]-3-(6-nitro-4H-1,3-benzodioxin-8-yl)prop-2-enamide
CID 24654823
(E)-3-(6-nitro-4H-1,3-benzodioxin-8-yl)-N-(2-phenylsulfanylethyl)prop-2-enamide
CID 8529568
(E)-3-(6-nitro-4H-1,3-benzodioxin-8-yl)-N-(4-phenylbutyl)prop-2-enamide
CID 24563609
(E)-N-[2-(4-ethoxyphenoxy)ethyl]-3-(6-nitro-4H-1,3-benzodioxin-8-yl)prop-2-enamide
CID 8530761
(E)-N-[[2-[(dimethylamino)methyl]phenyl]methyl]-3-(6-nitro-4H-1,3-benzodioxin-8-yl)prop-2-enamide
CID 9069589
(E)-3-(6-nitro-4H-1,3-benzodioxin-8-yl)-N-phenylprop-2-enamide
CID 26687610
(E)-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-(6-nitro-4H-1,3-benzodioxin-8-yl)prop-2-enamide
CID 17450696
(E)-N-(3-ethylphenyl)-3-(6-nitro-4H-1,3-benzodioxin-8-yl)prop-2-enamide
CID 26691350
4-ethoxy-N'-[(E)-3-(6-nitro-4H-1,3-benzodioxin-8-yl)prop-2-enoyl]benzohydrazide
CID 9086485
(E)-N-[(2S)-2-(diethylamino)-3-phenylpropyl]-3-(6-nitro-4H-1,3-benzodioxin-8-yl)prop-2-enamide
CID 51727275
(E)-N-[(4-methylphenyl)-thiophen-2-ylmethyl]-3-(6-nitro-4H-1,3-benzodioxin-8-yl)prop-2-enamide
CID 24613793
(E)-N-methyl-N-[(4-methylphenyl)methyl]-3-(6-nitro-4H-1,3-benzodioxin-8-yl)prop-2-enamide
CID 18092998

Frequently Asked Questions

What is the IUPAC name of (E)-3-(6-nitro-4H-1,3-benzodioxin-8-yl)-N-[2-[(2S)-oxolan-2-yl]ethyl]prop-2-enamide?
The IUPAC name of (E)-3-(6-nitro-4H-1,3-benzodioxin-8-yl)-N-[2-[(2S)-oxolan-2-yl]ethyl]prop-2-enamide (CID 94820789) is (E)-3-(6-nitro-4H-1,3-benzodioxin-8-yl)-N-[2-[(2S)-oxolan-2-yl]ethyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(6-nitro-4H-1,3-benzodioxin-8-yl)-N-[2-[(2S)-oxolan-2-yl]ethyl]prop-2-enamide?
The canonical SMILES for (E)-3-(6-nitro-4H-1,3-benzodioxin-8-yl)-N-[2-[(2S)-oxolan-2-yl]ethyl]prop-2-enamide is O=C(/C=C/c1cc([N+](=O)[O-])cc2c1OCOC2)NCC[C@@H]1CCCO1.
What is the InChIKey of (E)-3-(6-nitro-4H-1,3-benzodioxin-8-yl)-N-[2-[(2S)-oxolan-2-yl]ethyl]prop-2-enamide?
The InChIKey is DYAOARZMRNAKID-BWPKMQGJSA-N. The full InChI is InChI=1S/C17H20N2O6/c20-16(18-6-5-15-2-1-7-24-15)4-3-12-8-14(19(21)22)9-13-10-23-11-25-17(12)13/h3-4,8-9,15H,1-2,5-7,10-11H2,(H,18,20)/b4-3+/t15-/m0/s1.
What are the key properties of (E)-3-(6-nitro-4H-1,3-benzodioxin-8-yl)-N-[2-[(2S)-oxolan-2-yl]ethyl]prop-2-enamide?
(E)-3-(6-nitro-4H-1,3-benzodioxin-8-yl)-N-[2-[(2S)-oxolan-2-yl]ethyl]prop-2-enamide has a molecular weight of 348.36 g/mol, XLogP of 2.16, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(6-nitro-4H-1,3-benzodioxin-8-yl)-N-[2-[(2S)-oxolan-2-yl]ethyl]prop-2-enamide is sourced from PubChem (CID 94820789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).