[5-(4-chloro-2-nitroanilino)-3-pyridinyl]methanesulfinate

C12H9ClN3O4S- — CID 174773876

IUPAC[5-(4-chloro-2-nitroanilino)-3-pyridinyl]methanesulfinate
SMILESO=[N+]([O-])c1cc(Cl)ccc1Nc1cncc(CS(=O)[O-])c1
InChIInChI=1S/C12H10ClN3O4S/c13-9-1-2-11(12(4-9)16(17)18)15-10-3-8(5-14-6-10)7-21(19)20/h1-6,15H,7H2,(H,19,20)/p-1
InChIKeyRPYCHYSUARVSIX-UHFFFAOYSA-M
MW326.74 g/mol
LogP2.77
Rot. Bonds5

About [5-(4-chloro-2-nitroanilino)-3-pyridinyl]methanesulfinate

[5-(4-chloro-2-nitroanilino)-3-pyridinyl]methanesulfinate (PubChem CID 174773876) has the molecular formula C12H9ClN3O4S- and a molecular weight of 326.74 g/mol. Its IUPAC name is [5-(4-chloro-2-nitroanilino)-3-pyridinyl]methanesulfinate.

Molecular Properties

Compound Name[5-(4-chloro-2-nitroanilino)-3-pyridinyl]methanesulfinate
PubChem CID174773876
Molecular FormulaC12H9ClN3O4S-
Molecular Weight326.74 g/mol
Exact Mass326.00
IUPAC Name[5-(4-chloro-2-nitroanilino)-3-pyridinyl]methanesulfinate
SMILESO=[N+]([O-])c1cc(Cl)ccc1Nc1cncc(CS(=O)[O-])c1
InChIInChI=1S/C12H10ClN3O4S/c13-9-1-2-11(12(4-9)16(17)18)15-10-3-8(5-14-6-10)7-21(19)20/h1-6,15H,7H2,(H,19,20)/p-1
InChIKeyRPYCHYSUARVSIX-UHFFFAOYSA-M
XLogP2.77
TPSA108.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.74
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

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Related Compounds

N-[(4-aminophenyl)methyl]-4-chloro-2-nitroaniline
CID 116650441
N-(4-chloro-2-nitrophenyl)-1-propan-2-ylpyrazol-4-amine
CID 62902136
5-(4-chloro-2-nitroanilino)-1H-pyrazole-4-carbaldehyde
CID 175773162
4-chloro-N-[(3-chlorophenyl)methyl]-2-nitroaniline
CID 43218103
4-chloro-2-nitro-N-[3-(tetrazol-1-yl)phenyl]aniline
CID 9196083
4-chloro-N-[(2,4-dichlorophenyl)methyl]-2-nitroaniline
CID 43218114
N-[(4-bromo-3-methylphenyl)methyl]-4-chloro-2-nitroaniline
CID 66474402
4-[(4-chloro-2-nitroanilino)methyl]-2,6-difluorophenol
CID 79882238
2-[4-(5-chloro-2-nitroanilino)phenyl]ethanol
CID 67099078
5-bromo-N-(4-chloro-2-nitrophenyl)pyridine-3-carboxamide
CID 60651825
N-(4-chloro-2-nitrophenyl)ethanesulfonamide
CID 60642818
4-chloro-N-(3-methylsulfinylpropyl)-2-nitroaniline;ethane
CID 144946226

Frequently Asked Questions

What is the IUPAC name of [5-(4-chloro-2-nitroanilino)-3-pyridinyl]methanesulfinate?
The IUPAC name of [5-(4-chloro-2-nitroanilino)-3-pyridinyl]methanesulfinate (CID 174773876) is [5-(4-chloro-2-nitroanilino)-3-pyridinyl]methanesulfinate.
What is the SMILES notation for [5-(4-chloro-2-nitroanilino)-3-pyridinyl]methanesulfinate?
The canonical SMILES for [5-(4-chloro-2-nitroanilino)-3-pyridinyl]methanesulfinate is O=[N+]([O-])c1cc(Cl)ccc1Nc1cncc(CS(=O)[O-])c1.
What is the InChIKey of [5-(4-chloro-2-nitroanilino)-3-pyridinyl]methanesulfinate?
The InChIKey is RPYCHYSUARVSIX-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H10ClN3O4S/c13-9-1-2-11(12(4-9)16(17)18)15-10-3-8(5-14-6-10)7-21(19)20/h1-6,15H,7H2,(H,19,20)/p-1.
What are the key properties of [5-(4-chloro-2-nitroanilino)-3-pyridinyl]methanesulfinate?
[5-(4-chloro-2-nitroanilino)-3-pyridinyl]methanesulfinate has a molecular weight of 326.74 g/mol, XLogP of 2.77, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(4-chloro-2-nitroanilino)-3-pyridinyl]methanesulfinate is sourced from PubChem (CID 174773876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).