2-(7-chloro-1,3-benzodioxol-5-yl)-2-[ethyl(formyl)amino]acetic acid

C12H12ClNO5 — CID 63688696

IUPAC2-(7-chloro-1,3-benzodioxol-5-yl)-2-[ethyl(formyl)amino]acetic acid
SMILESCCN(C=O)C(C(=O)O)c1cc(Cl)c2c(c1)OCO2
InChIInChI=1S/C12H12ClNO5/c1-2-14(5-15)10(12(16)17)7-3-8(13)11-9(4-7)18-6-19-11/h3-5,10H,2,6H2,1H3,(H,16,17)
InChIKeyOSALSWJDYNJQLO-UHFFFAOYSA-N
MW285.68 g/mol
LogP1.67
Rot. Bonds5

About 2-(7-chloro-1,3-benzodioxol-5-yl)-2-[ethyl(formyl)amino]acetic acid

2-(7-chloro-1,3-benzodioxol-5-yl)-2-[ethyl(formyl)amino]acetic acid (PubChem CID 63688696) has the molecular formula C12H12ClNO5 and a molecular weight of 285.68 g/mol. Its IUPAC name is 2-(7-chloro-1,3-benzodioxol-5-yl)-2-[ethyl(formyl)amino]acetic acid.

Molecular Properties

Compound Name2-(7-chloro-1,3-benzodioxol-5-yl)-2-[ethyl(formyl)amino]acetic acid
PubChem CID63688696
Molecular FormulaC12H12ClNO5
Molecular Weight285.68 g/mol
Exact Mass285.04
IUPAC Name2-(7-chloro-1,3-benzodioxol-5-yl)-2-[ethyl(formyl)amino]acetic acid
SMILESCCN(C=O)C(C(=O)O)c1cc(Cl)c2c(c1)OCO2
InChIInChI=1S/C12H12ClNO5/c1-2-14(5-15)10(12(16)17)7-3-8(13)11-9(4-7)18-6-19-11/h3-5,10H,2,6H2,1H3,(H,16,17)
InChIKeyOSALSWJDYNJQLO-UHFFFAOYSA-N
XLogP1.67
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.68
LogP ≤ 51.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(7-chloro-1,3-benzodioxol-5-yl)-2-(diethylamino)acetic acid
CID 43803679
2-(7-chloro-1,3-benzodioxol-5-yl)-2-(methylamino)acetic acid
CID 43753685
1-(7-chloro-1,3-benzodioxol-5-yl)propan-1-ol
CID 63895238
ethyl 2-[(7-chloro-1,3-benzodioxol-5-yl)-hydroxymethyl]butanoate
CID 62395424
ethyl (3S)-3-amino-3-(7-chloro-1,3-benzodioxol-5-yl)propanoate
CID 61150233
(3S)-3-acetamido-3-(7-chloro-1,3-benzodioxol-5-yl)propanoic acid
CID 78947545
4-chloro-6-propan-2-yl-1,3-benzodioxole
CID 58332059
3-(7-chloro-1,3-benzodioxol-5-yl)-3-pyrrolidin-1-ylpropanoic acid
CID 64528915
2-[acetyl(ethyl)amino]-2-(7-bromo-1,3-benzodioxol-5-yl)acetic acid
CID 63702446
(3S)-3-amino-3-(7-chloro-1,3-benzodioxol-5-yl)propanamide
CID 93257523
2-(7-chloro-1,3-benzodioxol-5-yl)-2-morpholin-4-ylacetic acid
CID 43803331
3-(7-chloro-1,3-benzodioxol-5-yl)-3-piperidin-1-ylpropanoic acid
CID 64527595

Frequently Asked Questions

What is the IUPAC name of 2-(7-chloro-1,3-benzodioxol-5-yl)-2-[ethyl(formyl)amino]acetic acid?
The IUPAC name of 2-(7-chloro-1,3-benzodioxol-5-yl)-2-[ethyl(formyl)amino]acetic acid (CID 63688696) is 2-(7-chloro-1,3-benzodioxol-5-yl)-2-[ethyl(formyl)amino]acetic acid.
What is the SMILES notation for 2-(7-chloro-1,3-benzodioxol-5-yl)-2-[ethyl(formyl)amino]acetic acid?
The canonical SMILES for 2-(7-chloro-1,3-benzodioxol-5-yl)-2-[ethyl(formyl)amino]acetic acid is CCN(C=O)C(C(=O)O)c1cc(Cl)c2c(c1)OCO2.
What is the InChIKey of 2-(7-chloro-1,3-benzodioxol-5-yl)-2-[ethyl(formyl)amino]acetic acid?
The InChIKey is OSALSWJDYNJQLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClNO5/c1-2-14(5-15)10(12(16)17)7-3-8(13)11-9(4-7)18-6-19-11/h3-5,10H,2,6H2,1H3,(H,16,17).
What are the key properties of 2-(7-chloro-1,3-benzodioxol-5-yl)-2-[ethyl(formyl)amino]acetic acid?
2-(7-chloro-1,3-benzodioxol-5-yl)-2-[ethyl(formyl)amino]acetic acid has a molecular weight of 285.68 g/mol, XLogP of 1.67, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(7-chloro-1,3-benzodioxol-5-yl)-2-[ethyl(formyl)amino]acetic acid is sourced from PubChem (CID 63688696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).