5-nitro-2,3-dihydro-1-benzofuran-2-carbaldehyde

C9H7NO4 — CID 88894337

IUPAC5-nitro-2,3-dihydro-1-benzofuran-2-carbaldehyde
SMILESO=CC1Cc2cc([N+](=O)[O-])ccc2O1
InChIInChI=1S/C9H7NO4/c11-5-8-4-6-3-7(10(12)13)1-2-9(6)14-8/h1-3,5,8H,4H2
InChIKeyIPLUTAISXDCYMI-UHFFFAOYSA-N
MW193.16 g/mol
LogP1.10
Rot. Bonds2

About 5-nitro-2,3-dihydro-1-benzofuran-2-carbaldehyde

5-nitro-2,3-dihydro-1-benzofuran-2-carbaldehyde (PubChem CID 88894337) has the molecular formula C9H7NO4 and a molecular weight of 193.16 g/mol. Its IUPAC name is 5-nitro-2,3-dihydro-1-benzofuran-2-carbaldehyde.

Molecular Properties

Compound Name5-nitro-2,3-dihydro-1-benzofuran-2-carbaldehyde
PubChem CID88894337
Molecular FormulaC9H7NO4
Molecular Weight193.16 g/mol
Exact Mass193.04
IUPAC Name5-nitro-2,3-dihydro-1-benzofuran-2-carbaldehyde
SMILESO=CC1Cc2cc([N+](=O)[O-])ccc2O1
InChIInChI=1S/C9H7NO4/c11-5-8-4-6-3-7(10(12)13)1-2-9(6)14-8/h1-3,5,8H,4H2
InChIKeyIPLUTAISXDCYMI-UHFFFAOYSA-N
XLogP1.10
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.16
LogP ≤ 51.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

2,3-difluoro-6-nitro-3,4-dihydro-2H-chromene
CID 174756922
methyl 5-nitro-2,3-dihydro-1-benzofuran-2-carboxylate
CID 14468425
ethane;2-methyl-6-nitro-4H-chromen-3-one
CID 142100004
2-ethyl-6-nitro-3,4-dihydro-2H-chromene
CID 118021532
6-nitro-2-phenyl-4H-1,3-benzodioxine
CID 45117140
6-nitro-3,4-dihydro-2H-chromene-4-carbaldehyde
CID 59397335
2-ethoxy-6-nitro-3,4-dihydro-2H-chromene
CID 11253060
(2S)-5-nitro-2,3-dihydro-1H-inden-2-amine;hydrochloride
CID 56972107
3,6-dinitro-9H-xanthene
CID 23462424
2-morpholin-4-yl-5-nitrobenzaldehyde
CID 2794872
2-(azetidin-1-yl)-5-nitrobenzaldehyde
CID 130156798
6-nitro-2H-chromene-3-carbaldehyde
CID 16769718

Frequently Asked Questions

What is the IUPAC name of 5-nitro-2,3-dihydro-1-benzofuran-2-carbaldehyde?
The IUPAC name of 5-nitro-2,3-dihydro-1-benzofuran-2-carbaldehyde (CID 88894337) is 5-nitro-2,3-dihydro-1-benzofuran-2-carbaldehyde.
What is the SMILES notation for 5-nitro-2,3-dihydro-1-benzofuran-2-carbaldehyde?
The canonical SMILES for 5-nitro-2,3-dihydro-1-benzofuran-2-carbaldehyde is O=CC1Cc2cc([N+](=O)[O-])ccc2O1.
What is the InChIKey of 5-nitro-2,3-dihydro-1-benzofuran-2-carbaldehyde?
The InChIKey is IPLUTAISXDCYMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7NO4/c11-5-8-4-6-3-7(10(12)13)1-2-9(6)14-8/h1-3,5,8H,4H2.
What are the key properties of 5-nitro-2,3-dihydro-1-benzofuran-2-carbaldehyde?
5-nitro-2,3-dihydro-1-benzofuran-2-carbaldehyde has a molecular weight of 193.16 g/mol, XLogP of 1.10, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-nitro-2,3-dihydro-1-benzofuran-2-carbaldehyde is sourced from PubChem (CID 88894337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).