4-nitro-2-prop-2-enylsulfonylquinoline

C12H10N2O4S — CID 67636948

IUPAC4-nitro-2-prop-2-enylsulfonylquinoline
SMILESC=CCS(=O)(=O)c1cc([N+](=O)[O-])c2ccccc2n1
InChIInChI=1S/C12H10N2O4S/c1-2-7-19(17,18)12-8-11(14(15)16)9-5-3-4-6-10(9)13-12/h2-6,8H,1,7H2
InChIKeyNVVYKHBWUXZMSY-UHFFFAOYSA-N
MW278.29 g/mol
LogP2.10
Rot. Bonds4

About 4-nitro-2-prop-2-enylsulfonylquinoline

4-nitro-2-prop-2-enylsulfonylquinoline (PubChem CID 67636948) has the molecular formula C12H10N2O4S and a molecular weight of 278.29 g/mol. Its IUPAC name is 4-nitro-2-prop-2-enylsulfonylquinoline.

Molecular Properties

Compound Name4-nitro-2-prop-2-enylsulfonylquinoline
PubChem CID67636948
Molecular FormulaC12H10N2O4S
Molecular Weight278.29 g/mol
Exact Mass278.04
IUPAC Name4-nitro-2-prop-2-enylsulfonylquinoline
SMILESC=CCS(=O)(=O)c1cc([N+](=O)[O-])c2ccccc2n1
InChIInChI=1S/C12H10N2O4S/c1-2-7-19(17,18)12-8-11(14(15)16)9-5-3-4-6-10(9)13-12/h2-6,8H,1,7H2
InChIKeyNVVYKHBWUXZMSY-UHFFFAOYSA-N
XLogP2.10
TPSA90.17 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.29
LogP ≤ 52.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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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Frequently Asked Questions

What is the IUPAC name of 4-nitro-2-prop-2-enylsulfonylquinoline?
The IUPAC name of 4-nitro-2-prop-2-enylsulfonylquinoline (CID 67636948) is 4-nitro-2-prop-2-enylsulfonylquinoline.
What is the SMILES notation for 4-nitro-2-prop-2-enylsulfonylquinoline?
The canonical SMILES for 4-nitro-2-prop-2-enylsulfonylquinoline is C=CCS(=O)(=O)c1cc([N+](=O)[O-])c2ccccc2n1.
What is the InChIKey of 4-nitro-2-prop-2-enylsulfonylquinoline?
The InChIKey is NVVYKHBWUXZMSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10N2O4S/c1-2-7-19(17,18)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-enylsulfonylquinoline?
4-nitro-2-prop-2-enylsulfonylquinoline has a molecular weight of 278.29 g/mol, XLogP of 2.10, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-nitro-2-prop-2-enylsulfonylquinoline is sourced from PubChem (CID 67636948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).