6-(dihydroxyamino)-7-methoxynaphtho[2,1-g][1,3]benzodioxole-5-carboxylate

C17H12NO7- — CID 163120009

IUPAC6-(dihydroxyamino)-7-methoxynaphtho[2,1-g][1,3]benzodioxole-5-carboxylate
SMILESCOc1c(N(O)O)c2c(C(=O)[O-])cc3c(c2c2ccccc12)OCO3
InChIInChI=1S/C17H13NO7/c1-23-15-9-5-3-2-4-8(9)13-12(14(15)18(21)22)10(17(19)20)6-11-16(13)25-7-24-11/h2-6,21-22H,7H2,1H3,(H,19,20)/p-1
InChIKeyJVZSEIVGJPABNF-UHFFFAOYSA-M
MW342.28 g/mol
LogP1.68
Rot. Bonds3

About 6-(dihydroxyamino)-7-methoxynaphtho[2,1-g][1,3]benzodioxole-5-carboxylate

6-(dihydroxyamino)-7-methoxynaphtho[2,1-g][1,3]benzodioxole-5-carboxylate (PubChem CID 163120009) has the molecular formula C17H12NO7- and a molecular weight of 342.28 g/mol. Its IUPAC name is 6-(dihydroxyamino)-7-methoxynaphtho[2,1-g][1,3]benzodioxole-5-carboxylate.

Molecular Properties

Compound Name6-(dihydroxyamino)-7-methoxynaphtho[2,1-g][1,3]benzodioxole-5-carboxylate
PubChem CID163120009
Molecular FormulaC17H12NO7-
Molecular Weight342.28 g/mol
Exact Mass342.06
IUPAC Name6-(dihydroxyamino)-7-methoxynaphtho[2,1-g][1,3]benzodioxole-5-carboxylate
SMILESCOc1c(N(O)O)c2c(C(=O)[O-])cc3c(c2c2ccccc12)OCO3
InChIInChI=1S/C17H13NO7/c1-23-15-9-5-3-2-4-8(9)13-12(14(15)18(21)22)10(17(19)20)6-11-16(13)25-7-24-11/h2-6,21-22H,7H2,1H3,(H,19,20)/p-1
InChIKeyJVZSEIVGJPABNF-UHFFFAOYSA-M
XLogP1.68
TPSA111.52 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.28
LogP ≤ 51.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

4,9-dimethoxybenzo[f][1,3]benzodioxole
CID 12558262
1-(7-bromo-6-methoxy-1,3-benzodioxol-5-yl)ethanone
CID 84713456
2-(7-chloro-6-methoxy-1,3-benzodioxol-5-yl)-2-oxoacetic acid
CID 117400131
1,3-benzodioxole-4-carboxylate
CID 6946476
[5-(carboxymethyl)-8-methoxynaphtho[2,1-g][1,3]benzodioxol-6-yl]-dihydroxyazanium
CID 163182722
10-hydroxy-14-methoxy-3,5-dioxa-10-azapentacyclo[9.7.1.02,6.08,19.013,18]nonadeca-1(18),2(6),7,11(19),12,14,16-heptaen-9-one
CID 162817781
methyl 6-[4-[benzoyl(methyl)amino]phenyl]-7-methoxy-1,3-benzodioxole-5-carboxylate
CID 166626862
4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-ol;phthalic acid
CID 21155865
(7-chloro-6-methoxy-1,3-benzodioxol-5-yl)methanol
CID 84682239
11-methoxy-3,5-dioxa-11-azapentacyclo[10.7.1.02,6.08,20.014,19]icosa-1(20),2(6),7,12,14,16,18-heptaene-9,10-dione
CID 10358682
9-methoxy-8-phenyl-5H-[1,3]dioxolo[4,5-g]quinolin-6-one
CID 134910771
9,10-dimethoxynaphtho[2,1-g][1,3]benzodioxole-7-carboxylic acid
CID 141238294

Frequently Asked Questions

What is the IUPAC name of 6-(dihydroxyamino)-7-methoxynaphtho[2,1-g][1,3]benzodioxole-5-carboxylate?
The IUPAC name of 6-(dihydroxyamino)-7-methoxynaphtho[2,1-g][1,3]benzodioxole-5-carboxylate (CID 163120009) is 6-(dihydroxyamino)-7-methoxynaphtho[2,1-g][1,3]benzodioxole-5-carboxylate.
What is the SMILES notation for 6-(dihydroxyamino)-7-methoxynaphtho[2,1-g][1,3]benzodioxole-5-carboxylate?
The canonical SMILES for 6-(dihydroxyamino)-7-methoxynaphtho[2,1-g][1,3]benzodioxole-5-carboxylate is COc1c(N(O)O)c2c(C(=O)[O-])cc3c(c2c2ccccc12)OCO3.
What is the InChIKey of 6-(dihydroxyamino)-7-methoxynaphtho[2,1-g][1,3]benzodioxole-5-carboxylate?
The InChIKey is JVZSEIVGJPABNF-UHFFFAOYSA-M. The full InChI is InChI=1S/C17H13NO7/c1-23-15-9-5-3-2-4-8(9)13-12(14(15)18(21)22)10(17(19)20)6-11-16(13)25-7-24-11/h2-6,21-22H,7H2,1H3,(H,19,20)/p-1.
What are the key properties of 6-(dihydroxyamino)-7-methoxynaphtho[2,1-g][1,3]benzodioxole-5-carboxylate?
6-(dihydroxyamino)-7-methoxynaphtho[2,1-g][1,3]benzodioxole-5-carboxylate has a molecular weight of 342.28 g/mol, XLogP of 1.68, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(dihydroxyamino)-7-methoxynaphtho[2,1-g][1,3]benzodioxole-5-carboxylate is sourced from PubChem (CID 163120009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).