2-nitro-3-sulfanylbenzaldehyde

C7H5NO3S — CID 89138757

IUPAC2-nitro-3-sulfanylbenzaldehyde
SMILESO=Cc1cccc(S)c1[N+](=O)[O-]
InChIInChI=1S/C7H5NO3S/c9-4-5-2-1-3-6(12)7(5)8(10)11/h1-4,12H
InChIKeyHAQDGXWVXDWPRN-UHFFFAOYSA-N
MW183.19 g/mol
LogP1.70
Rot. Bonds2

About 2-nitro-3-sulfanylbenzaldehyde

2-nitro-3-sulfanylbenzaldehyde (PubChem CID 89138757) has the molecular formula C7H5NO3S and a molecular weight of 183.19 g/mol. Its IUPAC name is 2-nitro-3-sulfanylbenzaldehyde.

Molecular Properties

Compound Name2-nitro-3-sulfanylbenzaldehyde
PubChem CID89138757
Molecular FormulaC7H5NO3S
Molecular Weight183.19 g/mol
Exact Mass183.00
IUPAC Name2-nitro-3-sulfanylbenzaldehyde
SMILESO=Cc1cccc(S)c1[N+](=O)[O-]
InChIInChI=1S/C7H5NO3S/c9-4-5-2-1-3-6(12)7(5)8(10)11/h1-4,12H
InChIKeyHAQDGXWVXDWPRN-UHFFFAOYSA-N
XLogP1.70
TPSA60.21 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.19
LogP ≤ 51.70
H-Bond Donors ≤ 51
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'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

ethane;3-methyl-2-nitrobenzaldehyde;propane
CID 165131834
2-nitro-3-pyrimidin-5-ylbenzaldehyde
CID 170759857
2-formyl-6-nitrophenolate
CID 4158950
2-nitro-3-sulfanylbenzamide
CID 151776475
2-nitro-3-sulfanylbenzoyl chloride;zinc
CID 174848151
sodium 2-nitrobenzaldehyde
CID 23669302
3-(4-hydroxypiperidin-1-yl)-2-nitrobenzaldehyde
CID 19094720
ethane;2-nitrobenzaldehyde
CID 91029364
4-fluoro-3-methyl-2-nitrobenzaldehyde
CID 118821863
2-nitro-5-sulfanylbenzaldehyde
CID 54341187
3-chloro-4-methoxy-2-nitrobenzaldehyde
CID 77231457
formaldehyde;2-nitrobenzaldehyde;3-nitrobenzaldehyde
CID 174961995

Frequently Asked Questions

What is the IUPAC name of 2-nitro-3-sulfanylbenzaldehyde?
The IUPAC name of 2-nitro-3-sulfanylbenzaldehyde (CID 89138757) is 2-nitro-3-sulfanylbenzaldehyde.
What is the SMILES notation for 2-nitro-3-sulfanylbenzaldehyde?
The canonical SMILES for 2-nitro-3-sulfanylbenzaldehyde is O=Cc1cccc(S)c1[N+](=O)[O-].
What is the InChIKey of 2-nitro-3-sulfanylbenzaldehyde?
The InChIKey is HAQDGXWVXDWPRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5NO3S/c9-4-5-2-1-3-6(12)7(5)8(10)11/h1-4,12H.
What are the key properties of 2-nitro-3-sulfanylbenzaldehyde?
2-nitro-3-sulfanylbenzaldehyde has a molecular weight of 183.19 g/mol, XLogP of 1.70, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-nitro-3-sulfanylbenzaldehyde is sourced from PubChem (CID 89138757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).