2-(7-chloro-1,3-benzodioxol-5-yl)-2-(methylamino)acetic acid

C10H10ClNO4 — CID 43753685

IUPAC2-(7-chloro-1,3-benzodioxol-5-yl)-2-(methylamino)acetic acid
SMILESCNC(C(=O)O)c1cc(Cl)c2c(c1)OCO2
InChIInChI=1S/C10H10ClNO4/c1-12-8(10(13)14)5-2-6(11)9-7(3-5)15-4-16-9/h2-3,8,12H,4H2,1H3,(H,13,14)
InChIKeyRWTZXCSLDOYURT-UHFFFAOYSA-N
MW243.65 g/mol
LogP1.41
Rot. Bonds3

About 2-(7-chloro-1,3-benzodioxol-5-yl)-2-(methylamino)acetic acid

2-(7-chloro-1,3-benzodioxol-5-yl)-2-(methylamino)acetic acid (PubChem CID 43753685) has the molecular formula C10H10ClNO4 and a molecular weight of 243.65 g/mol. Its IUPAC name is 2-(7-chloro-1,3-benzodioxol-5-yl)-2-(methylamino)acetic acid.

Molecular Properties

Compound Name2-(7-chloro-1,3-benzodioxol-5-yl)-2-(methylamino)acetic acid
PubChem CID43753685
Molecular FormulaC10H10ClNO4
Molecular Weight243.65 g/mol
Exact Mass243.03
IUPAC Name2-(7-chloro-1,3-benzodioxol-5-yl)-2-(methylamino)acetic acid
SMILESCNC(C(=O)O)c1cc(Cl)c2c(c1)OCO2
InChIInChI=1S/C10H10ClNO4/c1-12-8(10(13)14)5-2-6(11)9-7(3-5)15-4-16-9/h2-3,8,12H,4H2,1H3,(H,13,14)
InChIKeyRWTZXCSLDOYURT-UHFFFAOYSA-N
XLogP1.41
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.65
LogP ≤ 51.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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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-(propylamino)acetamide
CID 60796925
2-acetamido-2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)acetic acid
CID 63702927
(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
2-(7-chloro-1,3-benzodioxol-5-yl)-2-morpholin-4-ylacetic acid
CID 43803331
2-(7-chloro-1,3-benzodioxol-5-yl)-2-[ethyl(formyl)amino]acetic acid
CID 63688696
2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-(propylamino)acetic acid
CID 43754101
methyl 3-amino-3-(7-chloro-1,3-benzodioxol-5-yl)propanoate
CID 43143689
1-(7-chloro-1,3-benzodioxol-5-yl)propan-1-ol
CID 63895238
(3S)-3-amino-3-(7-chloro-1,3-benzodioxol-5-yl)propanamide
CID 93257523
ethyl 2-[(7-chloro-1,3-benzodioxol-5-yl)-hydroxymethyl]butanoate
CID 62395424

Frequently Asked Questions

What is the IUPAC name of 2-(7-chloro-1,3-benzodioxol-5-yl)-2-(methylamino)acetic acid?
The IUPAC name of 2-(7-chloro-1,3-benzodioxol-5-yl)-2-(methylamino)acetic acid (CID 43753685) is 2-(7-chloro-1,3-benzodioxol-5-yl)-2-(methylamino)acetic acid.
What is the SMILES notation for 2-(7-chloro-1,3-benzodioxol-5-yl)-2-(methylamino)acetic acid?
The canonical SMILES for 2-(7-chloro-1,3-benzodioxol-5-yl)-2-(methylamino)acetic acid is CNC(C(=O)O)c1cc(Cl)c2c(c1)OCO2.
What is the InChIKey of 2-(7-chloro-1,3-benzodioxol-5-yl)-2-(methylamino)acetic acid?
The InChIKey is RWTZXCSLDOYURT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10ClNO4/c1-12-8(10(13)14)5-2-6(11)9-7(3-5)15-4-16-9/h2-3,8,12H,4H2,1H3,(H,13,14).
What are the key properties of 2-(7-chloro-1,3-benzodioxol-5-yl)-2-(methylamino)acetic acid?
2-(7-chloro-1,3-benzodioxol-5-yl)-2-(methylamino)acetic acid has a molecular weight of 243.65 g/mol, XLogP of 1.41, 3 rotatable bonds, 2 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-(methylamino)acetic acid is sourced from PubChem (CID 43753685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).