3-amino-4-hydroxy-5-nitrosobenzaldehyde

C7H6N2O3 — CID 126657212

IUPAC3-amino-4-hydroxy-5-nitrosobenzaldehyde
SMILESNc1cc(C=O)cc(N=O)c1O
InChIInChI=1S/C7H6N2O3/c8-5-1-4(3-10)2-6(9-12)7(5)11/h1-3,11H,8H2
InChIKeyDTDOBULKYNNCHO-UHFFFAOYSA-N
MW166.14 g/mol
LogP1.18
Rot. Bonds2

About 3-amino-4-hydroxy-5-nitrosobenzaldehyde

3-amino-4-hydroxy-5-nitrosobenzaldehyde (PubChem CID 126657212) has the molecular formula C7H6N2O3 and a molecular weight of 166.14 g/mol. Its IUPAC name is 3-amino-4-hydroxy-5-nitrosobenzaldehyde.

Molecular Properties

Compound Name3-amino-4-hydroxy-5-nitrosobenzaldehyde
PubChem CID126657212
Molecular FormulaC7H6N2O3
Molecular Weight166.14 g/mol
Exact Mass166.04
IUPAC Name3-amino-4-hydroxy-5-nitrosobenzaldehyde
SMILESNc1cc(C=O)cc(N=O)c1O
InChIInChI=1S/C7H6N2O3/c8-5-1-4(3-10)2-6(9-12)7(5)11/h1-3,11H,8H2
InChIKeyDTDOBULKYNNCHO-UHFFFAOYSA-N
XLogP1.18
TPSA92.75 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.14
LogP ≤ 51.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-amino-4-hydroxy-5-nitrosobenzaldehyde?
The IUPAC name of 3-amino-4-hydroxy-5-nitrosobenzaldehyde (CID 126657212) is 3-amino-4-hydroxy-5-nitrosobenzaldehyde.
What is the SMILES notation for 3-amino-4-hydroxy-5-nitrosobenzaldehyde?
The canonical SMILES for 3-amino-4-hydroxy-5-nitrosobenzaldehyde is Nc1cc(C=O)cc(N=O)c1O.
What is the InChIKey of 3-amino-4-hydroxy-5-nitrosobenzaldehyde?
The InChIKey is DTDOBULKYNNCHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6N2O3/c8-5-1-4(3-10)2-6(9-12)7(5)11/h1-3,11H,8H2.
What are the key properties of 3-amino-4-hydroxy-5-nitrosobenzaldehyde?
3-amino-4-hydroxy-5-nitrosobenzaldehyde has a molecular weight of 166.14 g/mol, XLogP of 1.18, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-hydroxy-5-nitrosobenzaldehyde is sourced from PubChem (CID 126657212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).