8-nitro-4-oxochromene-3-carbaldehyde

C10H5NO5 — CID 15314455

IUPAC8-nitro-4-oxochromene-3-carbaldehyde
SMILESO=Cc1coc2c([N+](=O)[O-])cccc2c1=O
InChIInChI=1S/C10H5NO5/c12-4-6-5-16-10-7(9(6)13)2-1-3-8(10)11(14)15/h1-5H
InChIKeyPBTHIVFXYVXJAP-UHFFFAOYSA-N
MW219.15 g/mol
LogP1.51
Rot. Bonds2

About 8-nitro-4-oxochromene-3-carbaldehyde

8-nitro-4-oxochromene-3-carbaldehyde (PubChem CID 15314455) has the molecular formula C10H5NO5 and a molecular weight of 219.15 g/mol. Its IUPAC name is 8-nitro-4-oxochromene-3-carbaldehyde.

Molecular Properties

Compound Name8-nitro-4-oxochromene-3-carbaldehyde
PubChem CID15314455
Molecular FormulaC10H5NO5
Molecular Weight219.15 g/mol
Exact Mass219.02
IUPAC Name8-nitro-4-oxochromene-3-carbaldehyde
SMILESO=Cc1coc2c([N+](=O)[O-])cccc2c1=O
InChIInChI=1S/C10H5NO5/c12-4-6-5-16-10-7(9(6)13)2-1-3-8(10)11(14)15/h1-5H
InChIKeyPBTHIVFXYVXJAP-UHFFFAOYSA-N
XLogP1.51
TPSA90.42 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.15
LogP ≤ 51.51
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-bromo-8-nitro-4-oxochromene-3-carbaldehyde
CID 39095532
5-nitro-4-oxochromene-3-carbaldehyde
CID 139222947
3-methyl-7-nitro-1-benzofuran
CID 10241335
8-bromo-7-methyl-6-nitro-4-oxochromene-3-carbaldehyde
CID 139223725
methyl 7-nitro-1-benzofuran-3-carboxylate
CID 119022533
2-formyl-6-nitrophenolate
CID 4158950
ethane;2-nitrobenzaldehyde
CID 91029364
sodium 2-nitrobenzaldehyde
CID 23669302
2-(2-nitrophenyl)furan-3-carbaldehyde
CID 14690260
6,8-difluoro-4-oxochromene-3-carbaldehyde
CID 83396955
1,5,9-trinitrotriphenylene
CID 86227277
2-(2-nitrophenyl)-4-[(4-oxochromen-3-yl)methylidene]-1,3-oxazol-5-one
CID 3391184

Frequently Asked Questions

What is the IUPAC name of 8-nitro-4-oxochromene-3-carbaldehyde?
The IUPAC name of 8-nitro-4-oxochromene-3-carbaldehyde (CID 15314455) is 8-nitro-4-oxochromene-3-carbaldehyde.
What is the SMILES notation for 8-nitro-4-oxochromene-3-carbaldehyde?
The canonical SMILES for 8-nitro-4-oxochromene-3-carbaldehyde is O=Cc1coc2c([N+](=O)[O-])cccc2c1=O.
What is the InChIKey of 8-nitro-4-oxochromene-3-carbaldehyde?
The InChIKey is PBTHIVFXYVXJAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H5NO5/c12-4-6-5-16-10-7(9(6)13)2-1-3-8(10)11(14)15/h1-5H.
What are the key properties of 8-nitro-4-oxochromene-3-carbaldehyde?
8-nitro-4-oxochromene-3-carbaldehyde has a molecular weight of 219.15 g/mol, XLogP of 1.51, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-nitro-4-oxochromene-3-carbaldehyde is sourced from PubChem (CID 15314455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).