2-methoxy-3-nitro-4-sulfanylbenzonitrile

C8H6N2O3S — CID 150449960

IUPAC2-methoxy-3-nitro-4-sulfanylbenzonitrile
SMILESCOc1c(C#N)ccc(S)c1[N+](=O)[O-]
InChIInChI=1S/C8H6N2O3S/c1-13-8-5(4-9)2-3-6(14)7(8)10(11)12/h2-3,14H,1H3
InChIKeyHNORAFITWGMJTG-UHFFFAOYSA-N
MW210.21 g/mol
LogP1.76
Rot. Bonds2

About 2-methoxy-3-nitro-4-sulfanylbenzonitrile

2-methoxy-3-nitro-4-sulfanylbenzonitrile (PubChem CID 150449960) has the molecular formula C8H6N2O3S and a molecular weight of 210.21 g/mol. Its IUPAC name is 2-methoxy-3-nitro-4-sulfanylbenzonitrile.

Molecular Properties

Compound Name2-methoxy-3-nitro-4-sulfanylbenzonitrile
PubChem CID150449960
Molecular FormulaC8H6N2O3S
Molecular Weight210.21 g/mol
Exact Mass210.01
IUPAC Name2-methoxy-3-nitro-4-sulfanylbenzonitrile
SMILESCOc1c(C#N)ccc(S)c1[N+](=O)[O-]
InChIInChI=1S/C8H6N2O3S/c1-13-8-5(4-9)2-3-6(14)7(8)10(11)12/h2-3,14H,1H3
InChIKeyHNORAFITWGMJTG-UHFFFAOYSA-N
XLogP1.76
TPSA76.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.21
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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

3-methoxy-2-nitro-4-sulfanylbenzonitrile
CID 171028247
4-cyano-3-methoxy-2-nitrobenzoyl chloride
CID 171027100
2-nitro-4-sulfanyl-3-(trifluoromethyl)benzonitrile
CID 170996473
4-methoxy-3-methyl-2-nitrobenzonitrile
CID 58377381
1,5-dimethoxynaphthalene-2,6-dicarbonitrile
CID 169050323
3-acetyl-2-methoxy-4-nitrobenzonitrile
CID 131302602
methyl 6-cyano-2-methoxy-3-sulfanylbenzoate
CID 134647877
ethyl 4-cyano-2-methoxy-3-nitrobenzoate
CID 134643310
2-acetyl-4-methoxy-3-nitrobenzonitrile
CID 131301575
3-cyano-6-methoxy-2-nitrobenzoyl chloride
CID 171027372
2-methoxy-1,3,4-trinitrobenzene
CID 13213780
5-methoxy-4-nitropyridine-3-carbonitrile
CID 130938715

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-3-nitro-4-sulfanylbenzonitrile?
The IUPAC name of 2-methoxy-3-nitro-4-sulfanylbenzonitrile (CID 150449960) is 2-methoxy-3-nitro-4-sulfanylbenzonitrile.
What is the SMILES notation for 2-methoxy-3-nitro-4-sulfanylbenzonitrile?
The canonical SMILES for 2-methoxy-3-nitro-4-sulfanylbenzonitrile is COc1c(C#N)ccc(S)c1[N+](=O)[O-].
What is the InChIKey of 2-methoxy-3-nitro-4-sulfanylbenzonitrile?
The InChIKey is HNORAFITWGMJTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6N2O3S/c1-13-8-5(4-9)2-3-6(14)7(8)10(11)12/h2-3,14H,1H3.
What are the key properties of 2-methoxy-3-nitro-4-sulfanylbenzonitrile?
2-methoxy-3-nitro-4-sulfanylbenzonitrile has a molecular weight of 210.21 g/mol, XLogP of 1.76, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-3-nitro-4-sulfanylbenzonitrile is sourced from PubChem (CID 150449960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).