(3S)-N-prop-2-enyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide

C12H13NO3 — CID 7000193

IUPAC(3S)-N-prop-2-enyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide
SMILESC=CCNC(=O)[C@@H]1COc2ccccc2O1
InChIInChI=1S/C12H13NO3/c1-2-7-13-12(14)11-8-15-9-5-3-4-6-10(9)16-11/h2-6,11H,1,7-8H2,(H,13,14)/t11-/m0/s1
InChIKeyPNMWAHCSBXANLU-NSHDSACASA-N
MW219.24 g/mol
LogP1.13
Rot. Bonds3

About (3S)-N-prop-2-enyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide

(3S)-N-prop-2-enyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide (PubChem CID 7000193) has the molecular formula C12H13NO3 and a molecular weight of 219.24 g/mol. Its IUPAC name is (3S)-N-prop-2-enyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-prop-2-enyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide
PubChem CID7000193
Molecular FormulaC12H13NO3
Molecular Weight219.24 g/mol
Exact Mass219.09
IUPAC Name(3S)-N-prop-2-enyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide
SMILESC=CCNC(=O)[C@@H]1COc2ccccc2O1
InChIInChI=1S/C12H13NO3/c1-2-7-13-12(14)11-8-15-9-5-3-4-6-10(9)16-11/h2-6,11H,1,7-8H2,(H,13,14)/t11-/m0/s1
InChIKeyPNMWAHCSBXANLU-NSHDSACASA-N
XLogP1.13
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.24
LogP ≤ 51.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

6,7-dimethyl-N-prop-2-enyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 117059836
N'-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-prop-2-enyloxamide
CID 108526464
(3S)-N'-prop-1-en-2-yl-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide
CID 2367871
N-(3-aminopropyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide;hydrochloride
CID 119407559
N-[2-(cyclopropylamino)ethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 62664381
N-(6-hydroxyhexyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 108808787
N-(3-hydroxy-2-methylpropyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 65031834
N-[(2-chlorophenyl)methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 2867490
(3S)-N-(pyridin-4-ylmethyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 1092700
3-(2,3-dihydro-1,4-benzodioxin-3-yl)-3-oxopropanoic acid
CID 170887001
N-pent-4-ynyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 113245084
(2,3-dihydro-1,4-benzodioxine-3-carbonylamino)urea
CID 60704410

Frequently Asked Questions

What is the IUPAC name of (3S)-N-prop-2-enyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The IUPAC name of (3S)-N-prop-2-enyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide (CID 7000193) is (3S)-N-prop-2-enyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide.
What is the SMILES notation for (3S)-N-prop-2-enyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The canonical SMILES for (3S)-N-prop-2-enyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide is C=CCNC(=O)[C@@H]1COc2ccccc2O1.
What is the InChIKey of (3S)-N-prop-2-enyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The InChIKey is PNMWAHCSBXANLU-NSHDSACASA-N. The full InChI is InChI=1S/C12H13NO3/c1-2-7-13-12(14)11-8-15-9-5-3-4-6-10(9)16-11/h2-6,11H,1,7-8H2,(H,13,14)/t11-/m0/s1.
What are the key properties of (3S)-N-prop-2-enyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
(3S)-N-prop-2-enyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide has a molecular weight of 219.24 g/mol, XLogP of 1.13, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-prop-2-enyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide is sourced from PubChem (CID 7000193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).