N-(6-chloro-1,3-benzodioxol-5-yl)prop-2-enamide

C10H8ClNO3 — CID 43616646

IUPACN-(6-chloro-1,3-benzodioxol-5-yl)prop-2-enamide
SMILESC=CC(=O)Nc1cc2c(cc1Cl)OCO2
InChIInChI=1S/C10H8ClNO3/c1-2-10(13)12-7-4-9-8(3-6(7)11)14-5-15-9/h2-4H,1,5H2,(H,12,13)
InChIKeyCAVCCXDWMWYXBZ-UHFFFAOYSA-N
MW225.63 g/mol
LogP2.19
Rot. Bonds2

About N-(6-chloro-1,3-benzodioxol-5-yl)prop-2-enamide

N-(6-chloro-1,3-benzodioxol-5-yl)prop-2-enamide (PubChem CID 43616646) has the molecular formula C10H8ClNO3 and a molecular weight of 225.63 g/mol. Its IUPAC name is N-(6-chloro-1,3-benzodioxol-5-yl)prop-2-enamide.

Molecular Properties

Compound NameN-(6-chloro-1,3-benzodioxol-5-yl)prop-2-enamide
PubChem CID43616646
Molecular FormulaC10H8ClNO3
Molecular Weight225.63 g/mol
Exact Mass225.02
IUPAC NameN-(6-chloro-1,3-benzodioxol-5-yl)prop-2-enamide
SMILESC=CC(=O)Nc1cc2c(cc1Cl)OCO2
InChIInChI=1S/C10H8ClNO3/c1-2-10(13)12-7-4-9-8(3-6(7)11)14-5-15-9/h2-4H,1,5H2,(H,12,13)
InChIKeyCAVCCXDWMWYXBZ-UHFFFAOYSA-N
XLogP2.19
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.63
LogP ≤ 52.19
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-(6-chloro-1,3-benzodioxol-5-yl)-2,2-dimethylpropanamide
CID 60699580
3-[(6-chloro-1,3-benzodioxol-5-yl)amino]-3-oxopropanoic acid
CID 62231463
N-(6-chloro-1,3-benzodioxol-5-yl)butanamide
CID 34536772
6-chloro-N-(6-chloro-1,3-benzodioxol-5-yl)pyrazine-2-carboxamide
CID 107260856
N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-3-methylbut-2-enamide
CID 30797868
3-[(6-chloro-1,3-benzodioxol-5-yl)amino]-2-methyl-3-oxopropanoic acid
CID 114897911
N-(6-chloro-1,3-benzodioxol-5-yl)-4-iodobenzamide
CID 39728188
1-amino-N-(6-chloro-1,3-benzodioxol-5-yl)cyclohexane-1-carboxamide
CID 43703610
2-hydroxyethyl N-(6-chloro-1,3-benzodioxol-5-yl)carbamate
CID 79346610
2-(4-aminophenyl)-N-(6-chloro-1,3-benzodioxol-5-yl)acetamide
CID 43703608
(2R,5S)-5-[(6-chloro-1,3-benzodioxol-5-yl)carbamoyl]oxolane-2-carboxylic acid
CID 102944688
1-[(2R)-butan-2-yl]-3-(6-chloro-1,3-benzodioxol-5-yl)urea
CID 51928180

Frequently Asked Questions

What is the IUPAC name of N-(6-chloro-1,3-benzodioxol-5-yl)prop-2-enamide?
The IUPAC name of N-(6-chloro-1,3-benzodioxol-5-yl)prop-2-enamide (CID 43616646) is N-(6-chloro-1,3-benzodioxol-5-yl)prop-2-enamide.
What is the SMILES notation for N-(6-chloro-1,3-benzodioxol-5-yl)prop-2-enamide?
The canonical SMILES for N-(6-chloro-1,3-benzodioxol-5-yl)prop-2-enamide is C=CC(=O)Nc1cc2c(cc1Cl)OCO2.
What is the InChIKey of N-(6-chloro-1,3-benzodioxol-5-yl)prop-2-enamide?
The InChIKey is CAVCCXDWMWYXBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8ClNO3/c1-2-10(13)12-7-4-9-8(3-6(7)11)14-5-15-9/h2-4H,1,5H2,(H,12,13).
What are the key properties of N-(6-chloro-1,3-benzodioxol-5-yl)prop-2-enamide?
N-(6-chloro-1,3-benzodioxol-5-yl)prop-2-enamide has a molecular weight of 225.63 g/mol, XLogP of 2.19, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-chloro-1,3-benzodioxol-5-yl)prop-2-enamide is sourced from PubChem (CID 43616646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).