6-chloro-4-[(methoxyamino)methyl]-1,3-benzodioxol-5-ol

C9H10ClNO4 — CID 117335285

IUPAC6-chloro-4-[(methoxyamino)methyl]-1,3-benzodioxol-5-ol
SMILESCONCc1c(O)c(Cl)cc2c1OCO2
InChIInChI=1S/C9H10ClNO4/c1-13-11-3-5-8(12)6(10)2-7-9(5)15-4-14-7/h2,11-12H,3-4H2,1H3
InChIKeyALRLRDCJKDWXTN-UHFFFAOYSA-N
MW231.63 g/mol
LogP1.43
Rot. Bonds3

About 6-chloro-4-[(methoxyamino)methyl]-1,3-benzodioxol-5-ol

6-chloro-4-[(methoxyamino)methyl]-1,3-benzodioxol-5-ol (PubChem CID 117335285) has the molecular formula C9H10ClNO4 and a molecular weight of 231.63 g/mol. Its IUPAC name is 6-chloro-4-[(methoxyamino)methyl]-1,3-benzodioxol-5-ol.

Molecular Properties

Compound Name6-chloro-4-[(methoxyamino)methyl]-1,3-benzodioxol-5-ol
PubChem CID117335285
Molecular FormulaC9H10ClNO4
Molecular Weight231.63 g/mol
Exact Mass231.03
IUPAC Name6-chloro-4-[(methoxyamino)methyl]-1,3-benzodioxol-5-ol
SMILESCONCc1c(O)c(Cl)cc2c1OCO2
InChIInChI=1S/C9H10ClNO4/c1-13-11-3-5-8(12)6(10)2-7-9(5)15-4-14-7/h2,11-12H,3-4H2,1H3
InChIKeyALRLRDCJKDWXTN-UHFFFAOYSA-N
XLogP1.43
TPSA59.95 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.63
LogP ≤ 51.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-(6-chloro-4-methyl-1,3-benzodioxol-5-yl)-N-methoxymethanamine
CID 117331375
6-chloro-4-(hydroxymethyl)-1,3-benzodioxol-5-ol
CID 84671071
1-(7-chloro-6-methyl-2,3-dihydro-1,4-benzodioxin-5-yl)-N-methoxymethanamine
CID 117361150
4-fluoro-6-[(methoxyamino)methyl]-1,3-benzodioxol-5-ol
CID 117306213
2-(6-chloro-5-hydroxy-1,3-benzodioxol-4-yl)acetonitrile
CID 84781934
1-(7-bromo-1,3-benzodioxol-5-yl)-N-methoxymethanamine
CID 78917104
N-[(6-chloro-5-fluoro-1,3-benzodioxol-4-yl)methyl]hydroxylamine
CID 117313514
6-chloro-2-[(methoxyamino)methyl]-3-methylphenol
CID 117290479
4-(2-aminopropan-2-yl)-6-chloro-1,3-benzodioxol-5-ol
CID 117331402
1-(5-chloro-7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)-N-methoxymethanamine
CID 117361151
1-(7-chloro-3,3-dimethyl-2,4-dihydro-1,5-benzodioxepin-8-yl)-N-methoxymethanamine
CID 117432332
1-(6-bromo-1,3-benzodioxol-5-yl)-N-methoxymethanamine
CID 115279443

Frequently Asked Questions

What is the IUPAC name of 6-chloro-4-[(methoxyamino)methyl]-1,3-benzodioxol-5-ol?
The IUPAC name of 6-chloro-4-[(methoxyamino)methyl]-1,3-benzodioxol-5-ol (CID 117335285) is 6-chloro-4-[(methoxyamino)methyl]-1,3-benzodioxol-5-ol.
What is the SMILES notation for 6-chloro-4-[(methoxyamino)methyl]-1,3-benzodioxol-5-ol?
The canonical SMILES for 6-chloro-4-[(methoxyamino)methyl]-1,3-benzodioxol-5-ol is CONCc1c(O)c(Cl)cc2c1OCO2.
What is the InChIKey of 6-chloro-4-[(methoxyamino)methyl]-1,3-benzodioxol-5-ol?
The InChIKey is ALRLRDCJKDWXTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10ClNO4/c1-13-11-3-5-8(12)6(10)2-7-9(5)15-4-14-7/h2,11-12H,3-4H2,1H3.
What are the key properties of 6-chloro-4-[(methoxyamino)methyl]-1,3-benzodioxol-5-ol?
6-chloro-4-[(methoxyamino)methyl]-1,3-benzodioxol-5-ol has a molecular weight of 231.63 g/mol, XLogP of 1.43, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-4-[(methoxyamino)methyl]-1,3-benzodioxol-5-ol is sourced from PubChem (CID 117335285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).