4-methoxy-5-nitrobenzene-1,2-diol

C7H7NO5 — CID 86249066

IUPAC4-methoxy-5-nitrobenzene-1,2-diol
SMILESCOc1cc(O)c(O)cc1[N+](=O)[O-]
InChIInChI=1S/C7H7NO5/c1-13-7-3-6(10)5(9)2-4(7)8(11)12/h2-3,9-10H,1H3
InChIKeyUZVBZFJJWNUIIE-UHFFFAOYSA-N
MW185.13 g/mol
LogP1.01
Rot. Bonds2

About 4-methoxy-5-nitrobenzene-1,2-diol

4-methoxy-5-nitrobenzene-1,2-diol (PubChem CID 86249066) has the molecular formula C7H7NO5 and a molecular weight of 185.13 g/mol. Its IUPAC name is 4-methoxy-5-nitrobenzene-1,2-diol.

Molecular Properties

Compound Name4-methoxy-5-nitrobenzene-1,2-diol
PubChem CID86249066
Molecular FormulaC7H7NO5
Molecular Weight185.13 g/mol
Exact Mass185.03
IUPAC Name4-methoxy-5-nitrobenzene-1,2-diol
SMILESCOc1cc(O)c(O)cc1[N+](=O)[O-]
InChIInChI=1S/C7H7NO5/c1-13-7-3-6(10)5(9)2-4(7)8(11)12/h2-3,9-10H,1H3
InChIKeyUZVBZFJJWNUIIE-UHFFFAOYSA-N
XLogP1.01
TPSA92.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.13
LogP ≤ 51.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

methyl 2-hydroxy-4-methoxy-5-nitrobenzoate
CID 71669123
methyl 2-hydroxy-5-methoxy-4-nitrobenzoate
CID 165356318
1-chloro-2,5-dimethoxy-4-nitrobenzene;methanol
CID 174813767
5-methoxy-2,4-dinitrobenzenethiol
CID 101493596
5-(5-hydroxy-2,4-dinitrophenoxy)-2,4-dinitrophenol
CID 102273145
2,4-dimethoxy-5-nitrobenzoyl chloride
CID 21406539
methyl 2-chlorosulfonyl-4-methoxy-5-nitrobenzoate
CID 167459516
2-methoxy-5-nitro-4-phenylphenol
CID 134907742
4-methoxy-5-nitro-1H-pyridin-2-one
CID 26370134
1,2-bis(4-methoxy-3-nitrophenyl)ethane-1,2-dione
CID 3126152
3-methoxy-4-methyl-5-nitrophenol
CID 131555284
1-fluoro-4-methoxy-2-methyl-5-nitrobenzene
CID 10583662

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-5-nitrobenzene-1,2-diol?
The IUPAC name of 4-methoxy-5-nitrobenzene-1,2-diol (CID 86249066) is 4-methoxy-5-nitrobenzene-1,2-diol.
What is the SMILES notation for 4-methoxy-5-nitrobenzene-1,2-diol?
The canonical SMILES for 4-methoxy-5-nitrobenzene-1,2-diol is COc1cc(O)c(O)cc1[N+](=O)[O-].
What is the InChIKey of 4-methoxy-5-nitrobenzene-1,2-diol?
The InChIKey is UZVBZFJJWNUIIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7NO5/c1-13-7-3-6(10)5(9)2-4(7)8(11)12/h2-3,9-10H,1H3.
What are the key properties of 4-methoxy-5-nitrobenzene-1,2-diol?
4-methoxy-5-nitrobenzene-1,2-diol has a molecular weight of 185.13 g/mol, XLogP of 1.01, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-5-nitrobenzene-1,2-diol is sourced from PubChem (CID 86249066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).