2-[4-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]phenyl]acetaldehyde

C14H10N4O4 — CID 90896022

IUPAC2-[4-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]phenyl]acetaldehyde
SMILESO=CCc1ccc(Nc2ccc([N+](=O)[O-])c3nonc23)cc1
InChIInChI=1S/C14H10N4O4/c19-8-7-9-1-3-10(4-2-9)15-11-5-6-12(18(20)21)14-13(11)16-22-17-14/h1-6,8,15H,7H2
InChIKeyPNCKCNYABXAATC-UHFFFAOYSA-N
MW298.26 g/mol
LogP2.62
Rot. Bonds5

About 2-[4-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]phenyl]acetaldehyde

2-[4-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]phenyl]acetaldehyde (PubChem CID 90896022) has the molecular formula C14H10N4O4 and a molecular weight of 298.26 g/mol. Its IUPAC name is 2-[4-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]phenyl]acetaldehyde.

Molecular Properties

Compound Name2-[4-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]phenyl]acetaldehyde
PubChem CID90896022
Molecular FormulaC14H10N4O4
Molecular Weight298.26 g/mol
Exact Mass298.07
IUPAC Name2-[4-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]phenyl]acetaldehyde
SMILESO=CCc1ccc(Nc2ccc([N+](=O)[O-])c3nonc23)cc1
InChIInChI=1S/C14H10N4O4/c19-8-7-9-1-3-10(4-2-9)15-11-5-6-12(18(20)21)14-13(11)16-22-17-14/h1-6,8,15H,7H2
InChIKeyPNCKCNYABXAATC-UHFFFAOYSA-N
XLogP2.62
TPSA111.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.26
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', '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-[4-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]phenyl]acetaldehyde?
The IUPAC name of 2-[4-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]phenyl]acetaldehyde (CID 90896022) is 2-[4-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]phenyl]acetaldehyde.
What is the SMILES notation for 2-[4-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]phenyl]acetaldehyde?
The canonical SMILES for 2-[4-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]phenyl]acetaldehyde is O=CCc1ccc(Nc2ccc([N+](=O)[O-])c3nonc23)cc1.
What is the InChIKey of 2-[4-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]phenyl]acetaldehyde?
The InChIKey is PNCKCNYABXAATC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10N4O4/c19-8-7-9-1-3-10(4-2-9)15-11-5-6-12(18(20)21)14-13(11)16-22-17-14/h1-6,8,15H,7H2.
What are the key properties of 2-[4-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]phenyl]acetaldehyde?
2-[4-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]phenyl]acetaldehyde has a molecular weight of 298.26 g/mol, XLogP of 2.62, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]phenyl]acetaldehyde is sourced from PubChem (CID 90896022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).