2-amino-2-(1,3-benzodioxol-5-yl)acetaldehyde

C9H9NO3 — CID 116939007

IUPAC2-amino-2-(1,3-benzodioxol-5-yl)acetaldehyde
SMILESNC(C=O)c1ccc2c(c1)OCO2
InChIInChI=1S/C9H9NO3/c10-7(4-11)6-1-2-8-9(3-6)13-5-12-8/h1-4,7H,5,10H2
InChIKeyPLSRNGQJJCQKPG-UHFFFAOYSA-N
MW179.17 g/mol
LogP0.61
Rot. Bonds2

About 2-amino-2-(1,3-benzodioxol-5-yl)acetaldehyde

2-amino-2-(1,3-benzodioxol-5-yl)acetaldehyde (PubChem CID 116939007) has the molecular formula C9H9NO3 and a molecular weight of 179.17 g/mol. Its IUPAC name is 2-amino-2-(1,3-benzodioxol-5-yl)acetaldehyde.

Molecular Properties

Compound Name2-amino-2-(1,3-benzodioxol-5-yl)acetaldehyde
PubChem CID116939007
Molecular FormulaC9H9NO3
Molecular Weight179.17 g/mol
Exact Mass179.06
IUPAC Name2-amino-2-(1,3-benzodioxol-5-yl)acetaldehyde
SMILESNC(C=O)c1ccc2c(c1)OCO2
InChIInChI=1S/C9H9NO3/c10-7(4-11)6-1-2-8-9(3-6)13-5-12-8/h1-4,7H,5,10H2
InChIKeyPLSRNGQJJCQKPG-UHFFFAOYSA-N
XLogP0.61
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.17
LogP ≤ 50.61
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

(E)-4-amino-4-(1,3-benzodioxol-5-yl)but-2-enoic acid
CID 116940833
2-(1,3-benzodioxol-5-yl)-2-bromoacetaldehyde
CID 174358581
(1S)-1-(1,3-benzodioxol-5-yl)ethane-1,2-diamine
CID 55278725
(1R)-1-(1,3-benzodioxol-5-yl)-2,2,2-trifluoroethanamine
CID 66511042
2,3-diamino-3-(1,3-benzodioxol-5-yl)propanoic acid
CID 22326283
(1R,2R)-1,2-bis(1,3-benzodioxol-5-yl)ethane-1,2-diol
CID 11185720
(1S,2R)-2-amino-1-(1,3-benzodioxol-5-yl)propan-1-ol
CID 93258024
(1R)-1-(1,3-benzodioxol-5-yl)-2-cyclopropylethanamine;hydrochloride
CID 171216786
(2S,3R)-2-amino-3-(1,3-benzodioxol-5-yl)-3-hydroxypropanoic acid
CID 12792641
2-chloro-2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetaldehyde
CID 87256824
3-amino-3-(1,3-benzodioxol-5-yl)-2,2-dimethylpropanoic acid
CID 43811071
2-(1,3-benzodioxol-5-yl)-2-methylsulfanylacetamide
CID 14529286

Frequently Asked Questions

What is the IUPAC name of 2-amino-2-(1,3-benzodioxol-5-yl)acetaldehyde?
The IUPAC name of 2-amino-2-(1,3-benzodioxol-5-yl)acetaldehyde (CID 116939007) is 2-amino-2-(1,3-benzodioxol-5-yl)acetaldehyde.
What is the SMILES notation for 2-amino-2-(1,3-benzodioxol-5-yl)acetaldehyde?
The canonical SMILES for 2-amino-2-(1,3-benzodioxol-5-yl)acetaldehyde is NC(C=O)c1ccc2c(c1)OCO2.
What is the InChIKey of 2-amino-2-(1,3-benzodioxol-5-yl)acetaldehyde?
The InChIKey is PLSRNGQJJCQKPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9NO3/c10-7(4-11)6-1-2-8-9(3-6)13-5-12-8/h1-4,7H,5,10H2.
What are the key properties of 2-amino-2-(1,3-benzodioxol-5-yl)acetaldehyde?
2-amino-2-(1,3-benzodioxol-5-yl)acetaldehyde has a molecular weight of 179.17 g/mol, XLogP of 0.61, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-2-(1,3-benzodioxol-5-yl)acetaldehyde is sourced from PubChem (CID 116939007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).