(Z)-3-(3,4-dihydro-2H-1,5-benzodioxepin-6-yl)prop-2-enamide

C12H13NO3 — CID 170876951

IUPAC(Z)-3-(3,4-dihydro-2H-1,5-benzodioxepin-6-yl)prop-2-enamide
SMILESNC(=O)/C=C\c1cccc2c1OCCCO2
InChIInChI=1S/C12H13NO3/c13-11(14)6-5-9-3-1-4-10-12(9)16-8-2-7-15-10/h1,3-6H,2,7-8H2,(H2,13,14)/b6-5-
InChIKeyNBULOHKMTCPPEG-WAYWQWQTSA-N
MW219.24 g/mol
LogP1.35
Rot. Bonds2

About (Z)-3-(3,4-dihydro-2H-1,5-benzodioxepin-6-yl)prop-2-enamide

(Z)-3-(3,4-dihydro-2H-1,5-benzodioxepin-6-yl)prop-2-enamide (PubChem CID 170876951) has the molecular formula C12H13NO3 and a molecular weight of 219.24 g/mol. Its IUPAC name is (Z)-3-(3,4-dihydro-2H-1,5-benzodioxepin-6-yl)prop-2-enamide.

Molecular Properties

Compound Name(Z)-3-(3,4-dihydro-2H-1,5-benzodioxepin-6-yl)prop-2-enamide
PubChem CID170876951
Molecular FormulaC12H13NO3
Molecular Weight219.24 g/mol
Exact Mass219.09
IUPAC Name(Z)-3-(3,4-dihydro-2H-1,5-benzodioxepin-6-yl)prop-2-enamide
SMILESNC(=O)/C=C\c1cccc2c1OCCCO2
InChIInChI=1S/C12H13NO3/c13-11(14)6-5-9-3-1-4-10-12(9)16-8-2-7-15-10/h1,3-6H,2,7-8H2,(H2,13,14)/b6-5-
InChIKeyNBULOHKMTCPPEG-WAYWQWQTSA-N
XLogP1.35
TPSA61.55 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 ≤ 51.35
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

3-(2,3-dihydro-1,4-benzodioxin-5-yl)prop-2-enoic acid
CID 2868942
(E)-3-(3,4-dihydro-2H-1,5-benzodioxepin-6-yl)-1-(4,5-dimethoxy-2-methylphenyl)prop-2-en-1-one
CID 86902830
(E)-3-(3,4-dihydro-2H-1,5-benzodioxepin-6-yl)-1-(4-hydroxy-3-methoxyphenyl)prop-2-en-1-one
CID 87017872
3-(3,4-dihydro-2H-1,5-benzodioxepin-6-yl)-1-(2-fluoro-4-methoxyphenyl)prop-2-en-1-one
CID 103598024
3,4-dihydro-2H-1,5-benzodioxepin-6-yl hydrogen carbonate
CID 70352465
(E)-3-(1,3-benzodioxol-4-yl)prop-2-enoic acid
CID 6113665
(Z)-3-(1,3-benzodioxol-4-yl)prop-2-enoic acid
CID 45053203
5-[(E)-3-(3,4-dihydro-2H-1,5-benzodioxepin-6-yl)prop-2-enoyl]-1,3-dihydroindol-2-one
CID 51087222
(E)-3-(1,3-benzodioxol-4-yl)-N-(diaminomethylidene)prop-2-enamide
CID 15940935
4-(1,3-benzodioxol-4-yl)but-3-en-2-one
CID 54504381
2-[(E)-3-(3,4-dihydro-2H-1,5-benzodioxepin-6-yl)prop-2-enoyl]-3-methyl-6,7-dihydro-5H-pyrrolizine-1-carbonitrile
CID 91642354
4-(2,3-dihydro-1,4-benzodioxin-5-yl)but-3-enal
CID 91803560

Frequently Asked Questions

What is the IUPAC name of (Z)-3-(3,4-dihydro-2H-1,5-benzodioxepin-6-yl)prop-2-enamide?
The IUPAC name of (Z)-3-(3,4-dihydro-2H-1,5-benzodioxepin-6-yl)prop-2-enamide (CID 170876951) is (Z)-3-(3,4-dihydro-2H-1,5-benzodioxepin-6-yl)prop-2-enamide.
What is the SMILES notation for (Z)-3-(3,4-dihydro-2H-1,5-benzodioxepin-6-yl)prop-2-enamide?
The canonical SMILES for (Z)-3-(3,4-dihydro-2H-1,5-benzodioxepin-6-yl)prop-2-enamide is NC(=O)/C=C\c1cccc2c1OCCCO2.
What is the InChIKey of (Z)-3-(3,4-dihydro-2H-1,5-benzodioxepin-6-yl)prop-2-enamide?
The InChIKey is NBULOHKMTCPPEG-WAYWQWQTSA-N. The full InChI is InChI=1S/C12H13NO3/c13-11(14)6-5-9-3-1-4-10-12(9)16-8-2-7-15-10/h1,3-6H,2,7-8H2,(H2,13,14)/b6-5-.
What are the key properties of (Z)-3-(3,4-dihydro-2H-1,5-benzodioxepin-6-yl)prop-2-enamide?
(Z)-3-(3,4-dihydro-2H-1,5-benzodioxepin-6-yl)prop-2-enamide has a molecular weight of 219.24 g/mol, XLogP of 1.35, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-(3,4-dihydro-2H-1,5-benzodioxepin-6-yl)prop-2-enamide is sourced from PubChem (CID 170876951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).