2,3-dihydroxy-6-nitrobenzaldehyde

C7H5NO5 — CID 10352338

IUPAC2,3-dihydroxy-6-nitrobenzaldehyde
SMILESO=Cc1c([N+](=O)[O-])ccc(O)c1O
InChIInChI=1S/C7H5NO5/c9-3-4-5(8(12)13)1-2-6(10)7(4)11/h1-3,10-11H
InChIKeyNCTNMQLZSVOAKA-UHFFFAOYSA-N
MW183.12 g/mol
LogP0.82
Rot. Bonds2

About 2,3-dihydroxy-6-nitrobenzaldehyde

2,3-dihydroxy-6-nitrobenzaldehyde (PubChem CID 10352338) has the molecular formula C7H5NO5 and a molecular weight of 183.12 g/mol. Its IUPAC name is 2,3-dihydroxy-6-nitrobenzaldehyde.

Molecular Properties

Compound Name2,3-dihydroxy-6-nitrobenzaldehyde
PubChem CID10352338
Molecular FormulaC7H5NO5
Molecular Weight183.12 g/mol
Exact Mass183.02
IUPAC Name2,3-dihydroxy-6-nitrobenzaldehyde
SMILESO=Cc1c([N+](=O)[O-])ccc(O)c1O
InChIInChI=1S/C7H5NO5/c9-3-4-5(8(12)13)1-2-6(10)7(4)11/h1-3,10-11H
InChIKeyNCTNMQLZSVOAKA-UHFFFAOYSA-N
XLogP0.82
TPSA100.67 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.12
LogP ≤ 50.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', '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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Frequently Asked Questions

What is the IUPAC name of 2,3-dihydroxy-6-nitrobenzaldehyde?
The IUPAC name of 2,3-dihydroxy-6-nitrobenzaldehyde (CID 10352338) is 2,3-dihydroxy-6-nitrobenzaldehyde.
What is the SMILES notation for 2,3-dihydroxy-6-nitrobenzaldehyde?
The canonical SMILES for 2,3-dihydroxy-6-nitrobenzaldehyde is O=Cc1c([N+](=O)[O-])ccc(O)c1O.
What is the InChIKey of 2,3-dihydroxy-6-nitrobenzaldehyde?
The InChIKey is NCTNMQLZSVOAKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5NO5/c9-3-4-5(8(12)13)1-2-6(10)7(4)11/h1-3,10-11H.
What are the key properties of 2,3-dihydroxy-6-nitrobenzaldehyde?
2,3-dihydroxy-6-nitrobenzaldehyde has a molecular weight of 183.12 g/mol, XLogP of 0.82, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dihydroxy-6-nitrobenzaldehyde is sourced from PubChem (CID 10352338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).