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

C12H11ClN2O3 — CID 112722706

IUPACN-(6-chloro-1,3-benzodioxol-5-yl)-2-(prop-2-ynylamino)acetamide
SMILESC#CCNCC(=O)Nc1cc2c(cc1Cl)OCO2
InChIInChI=1S/C12H11ClN2O3/c1-2-3-14-6-12(16)15-9-5-11-10(4-8(9)13)17-7-18-11/h1,4-5,14H,3,6-7H2,(H,15,16)
InChIKeyQPRBHOCBVBIJPN-UHFFFAOYSA-N
MW266.68 g/mol
LogP1.23
Rot. Bonds4

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

N-(6-chloro-1,3-benzodioxol-5-yl)-2-(prop-2-ynylamino)acetamide (PubChem CID 112722706) has the molecular formula C12H11ClN2O3 and a molecular weight of 266.68 g/mol. Its IUPAC name is N-(6-chloro-1,3-benzodioxol-5-yl)-2-(prop-2-ynylamino)acetamide.

Molecular Properties

Compound NameN-(6-chloro-1,3-benzodioxol-5-yl)-2-(prop-2-ynylamino)acetamide
PubChem CID112722706
Molecular FormulaC12H11ClN2O3
Molecular Weight266.68 g/mol
Exact Mass266.05
IUPAC NameN-(6-chloro-1,3-benzodioxol-5-yl)-2-(prop-2-ynylamino)acetamide
SMILESC#CCNCC(=O)Nc1cc2c(cc1Cl)OCO2
InChIInChI=1S/C12H11ClN2O3/c1-2-3-14-6-12(16)15-9-5-11-10(4-8(9)13)17-7-18-11/h1,4-5,14H,3,6-7H2,(H,15,16)
InChIKeyQPRBHOCBVBIJPN-UHFFFAOYSA-N
XLogP1.23
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.68
LogP ≤ 51.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(6-chloro-1,3-benzodioxol-5-yl)butanamide
CID 34536772
3-[(6-chloro-1,3-benzodioxol-5-yl)amino]-3-oxopropanoic acid
CID 62231463
6-chloro-N-prop-2-ynyl-1,3-benzodioxol-5-amine
CID 63953885
N-(6-chloro-1,3-benzodioxol-5-yl)-2-(3,4-dimethylphenyl)acetamide
CID 18103899
N-(2-chloro-4-fluorophenyl)-2-(prop-2-ynylamino)acetamide
CID 78908681
N-(4-bromo-2-chlorophenyl)-2-(prop-2-ynylamino)acetamide
CID 112722691
3-chloro-4-[[2-(prop-2-ynylamino)acetyl]amino]benzoic acid
CID 79271626
2-(4-aminophenyl)-N-(6-chloro-1,3-benzodioxol-5-yl)acetamide
CID 43703608
N-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-2-(2,2,2-trifluoroethylamino)acetamide
CID 78958262
N-(6-chloro-1,3-benzodioxol-5-yl)-2-piperidin-4-ylacetamide
CID 61029942
N-(6-chloro-1,3-benzodioxol-5-yl)-2,2-dimethylpropanamide
CID 60699580
methyl 4-[[2-[(6-chloro-1,3-benzodioxol-5-yl)amino]-2-oxoethyl]amino]-3-methylbenzoate
CID 32914612

Frequently Asked Questions

What is the IUPAC name of N-(6-chloro-1,3-benzodioxol-5-yl)-2-(prop-2-ynylamino)acetamide?
The IUPAC name of N-(6-chloro-1,3-benzodioxol-5-yl)-2-(prop-2-ynylamino)acetamide (CID 112722706) is N-(6-chloro-1,3-benzodioxol-5-yl)-2-(prop-2-ynylamino)acetamide.
What is the SMILES notation for N-(6-chloro-1,3-benzodioxol-5-yl)-2-(prop-2-ynylamino)acetamide?
The canonical SMILES for N-(6-chloro-1,3-benzodioxol-5-yl)-2-(prop-2-ynylamino)acetamide is C#CCNCC(=O)Nc1cc2c(cc1Cl)OCO2.
What is the InChIKey of N-(6-chloro-1,3-benzodioxol-5-yl)-2-(prop-2-ynylamino)acetamide?
The InChIKey is QPRBHOCBVBIJPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11ClN2O3/c1-2-3-14-6-12(16)15-9-5-11-10(4-8(9)13)17-7-18-11/h1,4-5,14H,3,6-7H2,(H,15,16).
What are the key properties of N-(6-chloro-1,3-benzodioxol-5-yl)-2-(prop-2-ynylamino)acetamide?
N-(6-chloro-1,3-benzodioxol-5-yl)-2-(prop-2-ynylamino)acetamide has a molecular weight of 266.68 g/mol, XLogP of 1.23, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-chloro-1,3-benzodioxol-5-yl)-2-(prop-2-ynylamino)acetamide is sourced from PubChem (CID 112722706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).