2,3-dihydroxy-4-methyl-5-nitrobenzaldehyde

C8H7NO5 — CID 175215295

IUPAC2,3-dihydroxy-4-methyl-5-nitrobenzaldehyde
SMILESCc1c([N+](=O)[O-])cc(C=O)c(O)c1O
InChIInChI=1S/C8H7NO5/c1-4-6(9(13)14)2-5(3-10)8(12)7(4)11/h2-3,11-12H,1H3
InChIKeyQVLMVCQKGGNUSQ-UHFFFAOYSA-N
MW197.15 g/mol
LogP1.13
Rot. Bonds2

About 2,3-dihydroxy-4-methyl-5-nitrobenzaldehyde

2,3-dihydroxy-4-methyl-5-nitrobenzaldehyde (PubChem CID 175215295) has the molecular formula C8H7NO5 and a molecular weight of 197.15 g/mol. Its IUPAC name is 2,3-dihydroxy-4-methyl-5-nitrobenzaldehyde.

Molecular Properties

Compound Name2,3-dihydroxy-4-methyl-5-nitrobenzaldehyde
PubChem CID175215295
Molecular FormulaC8H7NO5
Molecular Weight197.15 g/mol
Exact Mass197.03
IUPAC Name2,3-dihydroxy-4-methyl-5-nitrobenzaldehyde
SMILESCc1c([N+](=O)[O-])cc(C=O)c(O)c1O
InChIInChI=1S/C8H7NO5/c1-4-6(9(13)14)2-5(3-10)8(12)7(4)11/h2-3,11-12H,1H3
InChIKeyQVLMVCQKGGNUSQ-UHFFFAOYSA-N
XLogP1.13
TPSA100.67 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.15
LogP ≤ 51.13
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-4-methyl-5-nitrobenzaldehyde?
The IUPAC name of 2,3-dihydroxy-4-methyl-5-nitrobenzaldehyde (CID 175215295) is 2,3-dihydroxy-4-methyl-5-nitrobenzaldehyde.
What is the SMILES notation for 2,3-dihydroxy-4-methyl-5-nitrobenzaldehyde?
The canonical SMILES for 2,3-dihydroxy-4-methyl-5-nitrobenzaldehyde is Cc1c([N+](=O)[O-])cc(C=O)c(O)c1O.
What is the InChIKey of 2,3-dihydroxy-4-methyl-5-nitrobenzaldehyde?
The InChIKey is QVLMVCQKGGNUSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7NO5/c1-4-6(9(13)14)2-5(3-10)8(12)7(4)11/h2-3,11-12H,1H3.
What are the key properties of 2,3-dihydroxy-4-methyl-5-nitrobenzaldehyde?
2,3-dihydroxy-4-methyl-5-nitrobenzaldehyde has a molecular weight of 197.15 g/mol, XLogP of 1.13, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dihydroxy-4-methyl-5-nitrobenzaldehyde is sourced from PubChem (CID 175215295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).