4-amino-5-methoxy-3-nitro-7-oxabicyclo[4.1.0]hepta-2,4-diene-1-carboxylic acid

C8H8N2O6 — CID 156777486

IUPAC4-amino-5-methoxy-3-nitro-7-oxabicyclo[4.1.0]hepta-2,4-diene-1-carboxylic acid
SMILESCOC1=C(N)C([N+](=O)[O-])=CC2(C(=O)O)OC12
InChIInChI=1S/C8H8N2O6/c1-15-5-4(9)3(10(13)14)2-8(7(11)12)6(5)16-8/h2,6H,9H2,1H3,(H,11,12)
InChIKeyFOUXJZDBWSWVJG-UHFFFAOYSA-N
MW228.16 g/mol
LogP-0.80
Rot. Bonds3

About 4-amino-5-methoxy-3-nitro-7-oxabicyclo[4.1.0]hepta-2,4-diene-1-carboxylic acid

4-amino-5-methoxy-3-nitro-7-oxabicyclo[4.1.0]hepta-2,4-diene-1-carboxylic acid (PubChem CID 156777486) has the molecular formula C8H8N2O6 and a molecular weight of 228.16 g/mol. Its IUPAC name is 4-amino-5-methoxy-3-nitro-7-oxabicyclo[4.1.0]hepta-2,4-diene-1-carboxylic acid.

Molecular Properties

Compound Name4-amino-5-methoxy-3-nitro-7-oxabicyclo[4.1.0]hepta-2,4-diene-1-carboxylic acid
PubChem CID156777486
Molecular FormulaC8H8N2O6
Molecular Weight228.16 g/mol
Exact Mass228.04
IUPAC Name4-amino-5-methoxy-3-nitro-7-oxabicyclo[4.1.0]hepta-2,4-diene-1-carboxylic acid
SMILESCOC1=C(N)C([N+](=O)[O-])=CC2(C(=O)O)OC12
InChIInChI=1S/C8H8N2O6/c1-15-5-4(9)3(10(13)14)2-8(7(11)12)6(5)16-8/h2,6H,9H2,1H3,(H,11,12)
InChIKeyFOUXJZDBWSWVJG-UHFFFAOYSA-N
XLogP-0.80
TPSA128.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.16
LogP ≤ 5-0.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

methyl 6-amino-3,3,5-trinitrocyclohexa-1,5-diene-1-carboxylate
CID 88745401
N-[4-methoxy-3-(4-nitrophenoxy)phenyl]acetamide
CID 58929108
1-(3-amino-2-methoxy-4-nitrophenyl)ethanone
CID 171023183
3-amino-2-methoxy-5-nitrobenzoic acid
CID 131861934
1-(5-amino-2-methoxy-3-nitrophenyl)ethanone
CID 131574213
1-(3-amino-5-methoxy-4-nitrophenyl)ethanone
CID 171023254
phenyl N-(4-methoxy-3-nitrophenyl)carbamate
CID 12877201
(2S)-2-amino-3-(3-methoxy-5-nitrophenyl)propanoic acid
CID 106702750
4-(4-methoxy-3-nitrophenoxy)benzoic acid
CID 103201557
N-(4-formyl-3-methoxy-5-nitrophenyl)acetamide
CID 141315408
1-[1-[(3-methoxy-5-nitrophenyl)methyl]cyclopropyl]ethanone
CID 106796921
[4-(4-methoxyphenyl)-2-methyl-5-nitro-6-phenyl-1,4-dihydropyridin-3-yl]-phenylmethanone
CID 171904983

Frequently Asked Questions

What is the IUPAC name of 4-amino-5-methoxy-3-nitro-7-oxabicyclo[4.1.0]hepta-2,4-diene-1-carboxylic acid?
The IUPAC name of 4-amino-5-methoxy-3-nitro-7-oxabicyclo[4.1.0]hepta-2,4-diene-1-carboxylic acid (CID 156777486) is 4-amino-5-methoxy-3-nitro-7-oxabicyclo[4.1.0]hepta-2,4-diene-1-carboxylic acid.
What is the SMILES notation for 4-amino-5-methoxy-3-nitro-7-oxabicyclo[4.1.0]hepta-2,4-diene-1-carboxylic acid?
The canonical SMILES for 4-amino-5-methoxy-3-nitro-7-oxabicyclo[4.1.0]hepta-2,4-diene-1-carboxylic acid is COC1=C(N)C([N+](=O)[O-])=CC2(C(=O)O)OC12.
What is the InChIKey of 4-amino-5-methoxy-3-nitro-7-oxabicyclo[4.1.0]hepta-2,4-diene-1-carboxylic acid?
The InChIKey is FOUXJZDBWSWVJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8N2O6/c1-15-5-4(9)3(10(13)14)2-8(7(11)12)6(5)16-8/h2,6H,9H2,1H3,(H,11,12).
What are the key properties of 4-amino-5-methoxy-3-nitro-7-oxabicyclo[4.1.0]hepta-2,4-diene-1-carboxylic acid?
4-amino-5-methoxy-3-nitro-7-oxabicyclo[4.1.0]hepta-2,4-diene-1-carboxylic acid has a molecular weight of 228.16 g/mol, XLogP of -0.80, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-5-methoxy-3-nitro-7-oxabicyclo[4.1.0]hepta-2,4-diene-1-carboxylic acid is sourced from PubChem (CID 156777486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).