N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylprop-2-enamide

C12H13NO3 — CID 90480693

IUPACN-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylprop-2-enamide
SMILESC=C(C)C(=O)Nc1ccc2c(c1)OCCO2
InChIInChI=1S/C12H13NO3/c1-8(2)12(14)13-9-3-4-10-11(7-9)16-6-5-15-10/h3-4,7H,1,5-6H2,2H3,(H,13,14)
InChIKeyYUCZYZPINGKSGX-UHFFFAOYSA-N
MW219.24 g/mol
LogP1.97
Rot. Bonds2

About N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylprop-2-enamide

N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylprop-2-enamide (PubChem CID 90480693) has the molecular formula C12H13NO3 and a molecular weight of 219.24 g/mol. Its IUPAC name is N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylprop-2-enamide.

Molecular Properties

Compound NameN-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylprop-2-enamide
PubChem CID90480693
Molecular FormulaC12H13NO3
Molecular Weight219.24 g/mol
Exact Mass219.09
IUPAC NameN-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylprop-2-enamide
SMILESC=C(C)C(=O)Nc1ccc2c(c1)OCCO2
InChIInChI=1S/C12H13NO3/c1-8(2)12(14)13-9-3-4-10-11(7-9)16-6-5-15-10/h3-4,7H,1,5-6H2,2H3,(H,13,14)
InChIKeyYUCZYZPINGKSGX-UHFFFAOYSA-N
XLogP1.97
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.24
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxopropanamide
CID 82127722
4-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2,3-dimethyl-4-oxobut-2-enoic acid
CID 76991677
N-(2,5,8,11-tetraoxabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl)acetamide
CID 771593
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-N'-(2,6-dimethylphenyl)oxamide
CID 45000357
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-oxobutanamide
CID 2885675
N'-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(4-fluorophenyl)oxamide
CID 44997744
N-(2,5,8,15,18,21-hexaoxatricyclo[20.4.0.09,14]hexacosa-1(26),9(14),10,12,22,24-hexaen-11-yl)acetamide
CID 3943211
(E)-3-(4-bromophenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylprop-2-enamide
CID 90355973
trans-(1S,2S)-1-N,2-N-bis(2,3-dihydro-1,4-benzodioxin-6-yl)-3-methylidenecyclopropane-1,2-dicarboxamide
CID 11881118
N-(3-bromophenyl)-N'-(2,3-dihydro-1,4-benzodioxin-6-yl)oxamide
CID 108987680
N-butyl-N'-(2,3-dihydro-1,4-benzodioxin-6-yl)oxamide
CID 3220602
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-N'-(2-ethylphenyl)oxamide
CID 44997748

Frequently Asked Questions

What is the IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylprop-2-enamide?
The IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylprop-2-enamide (CID 90480693) is N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylprop-2-enamide.
What is the SMILES notation for N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylprop-2-enamide?
The canonical SMILES for N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylprop-2-enamide is C=C(C)C(=O)Nc1ccc2c(c1)OCCO2.
What is the InChIKey of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylprop-2-enamide?
The InChIKey is YUCZYZPINGKSGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO3/c1-8(2)12(14)13-9-3-4-10-11(7-9)16-6-5-15-10/h3-4,7H,1,5-6H2,2H3,(H,13,14).
What are the key properties of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylprop-2-enamide?
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylprop-2-enamide has a molecular weight of 219.24 g/mol, XLogP of 1.97, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylprop-2-enamide is sourced from PubChem (CID 90480693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).