4-nitro-2-prop-2-enylsulfanylquinoline

C12H10N2O2S — CID 67636375

IUPAC4-nitro-2-prop-2-enylsulfanylquinoline
SMILESC=CCSc1cc([N+](=O)[O-])c2ccccc2n1
InChIInChI=1S/C12H10N2O2S/c1-2-7-17-12-8-11(14(15)16)9-5-3-4-6-10(9)13-12/h2-6,8H,1,7H2
InChIKeyHECNRNICCILCSQ-UHFFFAOYSA-N
MW246.29 g/mol
LogP3.42
Rot. Bonds4

About 4-nitro-2-prop-2-enylsulfanylquinoline

4-nitro-2-prop-2-enylsulfanylquinoline (PubChem CID 67636375) has the molecular formula C12H10N2O2S and a molecular weight of 246.29 g/mol. Its IUPAC name is 4-nitro-2-prop-2-enylsulfanylquinoline.

Molecular Properties

Compound Name4-nitro-2-prop-2-enylsulfanylquinoline
PubChem CID67636375
Molecular FormulaC12H10N2O2S
Molecular Weight246.29 g/mol
Exact Mass246.05
IUPAC Name4-nitro-2-prop-2-enylsulfanylquinoline
SMILESC=CCSc1cc([N+](=O)[O-])c2ccccc2n1
InChIInChI=1S/C12H10N2O2S/c1-2-7-17-12-8-11(14(15)16)9-5-3-4-6-10(9)13-12/h2-6,8H,1,7H2
InChIKeyHECNRNICCILCSQ-UHFFFAOYSA-N
XLogP3.42
TPSA56.03 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.29
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', '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

4-nitro-2-prop-2-enylsulfonylquinoline
CID 67636948
4-nitro-N-prop-2-enylquinoline-2-carboxamide
CID 67636234
4-nitro-N-prop-2-enylquinoline-2-sulfonamide
CID 67637230
2-[(E)-2-chloroethenyl]-4-nitroquinoline
CID 19035003
4-nitro-2-(trifluoromethyl)quinoline
CID 19034696
2-(2,4-dichlorophenyl)-4-nitroquinoline
CID 101421541
2,3-bis(prop-2-enylsulfanyl)quinoxaline
CID 51350473
3-methyl-2-prop-2-enylsulfanylquinazolin-4-one
CID 2138889
4-nitro-2-prop-2-enylquinolin-3-amine
CID 67636653
N,N-dimethyl-4-(4-nitroquinolin-2-yl)aniline
CID 58362715
1,1'-biphenyl;1-nitronaphthalene
CID 174805071
chrysene;6-nitrochrysene
CID 161186476

Frequently Asked Questions

What is the IUPAC name of 4-nitro-2-prop-2-enylsulfanylquinoline?
The IUPAC name of 4-nitro-2-prop-2-enylsulfanylquinoline (CID 67636375) is 4-nitro-2-prop-2-enylsulfanylquinoline.
What is the SMILES notation for 4-nitro-2-prop-2-enylsulfanylquinoline?
The canonical SMILES for 4-nitro-2-prop-2-enylsulfanylquinoline is C=CCSc1cc([N+](=O)[O-])c2ccccc2n1.
What is the InChIKey of 4-nitro-2-prop-2-enylsulfanylquinoline?
The InChIKey is HECNRNICCILCSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10N2O2S/c1-2-7-17-12-8-11(14(15)16)9-5-3-4-6-10(9)13-12/h2-6,8H,1,7H2.
What are the key properties of 4-nitro-2-prop-2-enylsulfanylquinoline?
4-nitro-2-prop-2-enylsulfanylquinoline has a molecular weight of 246.29 g/mol, XLogP of 3.42, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-nitro-2-prop-2-enylsulfanylquinoline is sourced from PubChem (CID 67636375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).