2-nitro-1,3-benzoxazole-6-carbaldehyde

C8H4N2O4 — CID 130953589

IUPAC2-nitro-1,3-benzoxazole-6-carbaldehyde
SMILESO=Cc1ccc2nc([N+](=O)[O-])oc2c1
InChIInChI=1S/C8H4N2O4/c11-4-5-1-2-6-7(3-5)14-8(9-6)10(12)13/h1-4H
InChIKeyGWEUPOMWMRMREO-UHFFFAOYSA-N
MW192.13 g/mol
LogP1.55
Rot. Bonds2

About 2-nitro-1,3-benzoxazole-6-carbaldehyde

2-nitro-1,3-benzoxazole-6-carbaldehyde (PubChem CID 130953589) has the molecular formula C8H4N2O4 and a molecular weight of 192.13 g/mol. Its IUPAC name is 2-nitro-1,3-benzoxazole-6-carbaldehyde.

Molecular Properties

Compound Name2-nitro-1,3-benzoxazole-6-carbaldehyde
PubChem CID130953589
Molecular FormulaC8H4N2O4
Molecular Weight192.13 g/mol
Exact Mass192.02
IUPAC Name2-nitro-1,3-benzoxazole-6-carbaldehyde
SMILESO=Cc1ccc2nc([N+](=O)[O-])oc2c1
InChIInChI=1S/C8H4N2O4/c11-4-5-1-2-6-7(3-5)14-8(9-6)10(12)13/h1-4H
InChIKeyGWEUPOMWMRMREO-UHFFFAOYSA-N
XLogP1.55
TPSA86.24 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.13
LogP ≤ 51.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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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Related Compounds

6-chloro-2-nitro-1,3-benzoxazole
CID 130840630
2-bromo-1,3-benzoxazole-6-carbaldehyde
CID 119010083
1-(2-nitro-1,3-benzoxazol-6-yl)ethanone
CID 131328272
6-formyl-1,3-benzoxazole-2-sulfonyl chloride
CID 131279799
2-(4-chlorophenyl)-1,3-benzoxazole-6-carbaldehyde
CID 12703739
7-oxophenoxazine-3-carbaldehyde
CID 18627781
1-(2-nitro-1,3-benzoxazol-5-yl)ethanone
CID 131328273
5-nitrofuro[3,2-b]pyridine
CID 10511213
4-(6-fluoro-1,3-benzoxazol-2-yl)benzaldehyde
CID 142573895
3-nitro-4-(1-oxopropan-2-yl)benzaldehyde
CID 134639381
2-amino-1,3-benzoxazole-5-carbaldehyde
CID 75488501
2-ethylsulfanyl-6-nitro-1,3-benzoxazole
CID 122707413

Frequently Asked Questions

What is the IUPAC name of 2-nitro-1,3-benzoxazole-6-carbaldehyde?
The IUPAC name of 2-nitro-1,3-benzoxazole-6-carbaldehyde (CID 130953589) is 2-nitro-1,3-benzoxazole-6-carbaldehyde.
What is the SMILES notation for 2-nitro-1,3-benzoxazole-6-carbaldehyde?
The canonical SMILES for 2-nitro-1,3-benzoxazole-6-carbaldehyde is O=Cc1ccc2nc([N+](=O)[O-])oc2c1.
What is the InChIKey of 2-nitro-1,3-benzoxazole-6-carbaldehyde?
The InChIKey is GWEUPOMWMRMREO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H4N2O4/c11-4-5-1-2-6-7(3-5)14-8(9-6)10(12)13/h1-4H.
What are the key properties of 2-nitro-1,3-benzoxazole-6-carbaldehyde?
2-nitro-1,3-benzoxazole-6-carbaldehyde has a molecular weight of 192.13 g/mol, XLogP of 1.55, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-nitro-1,3-benzoxazole-6-carbaldehyde is sourced from PubChem (CID 130953589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).