3-nitro-4-prop-2-enylsulfonylpyridin-2-amine

C8H9N3O4S — CID 67637511

IUPAC3-nitro-4-prop-2-enylsulfonylpyridin-2-amine
SMILESC=CCS(=O)(=O)c1ccnc(N)c1[N+](=O)[O-]
InChIInChI=1S/C8H9N3O4S/c1-2-5-16(14,15)6-3-4-10-8(9)7(6)11(12)13/h2-4H,1,5H2,(H2,9,10)
InChIKeyCNMOXQVCODHALA-UHFFFAOYSA-N
MW243.24 g/mol
LogP0.53
Rot. Bonds4

About 3-nitro-4-prop-2-enylsulfonylpyridin-2-amine

3-nitro-4-prop-2-enylsulfonylpyridin-2-amine (PubChem CID 67637511) has the molecular formula C8H9N3O4S and a molecular weight of 243.24 g/mol. Its IUPAC name is 3-nitro-4-prop-2-enylsulfonylpyridin-2-amine.

Molecular Properties

Compound Name3-nitro-4-prop-2-enylsulfonylpyridin-2-amine
PubChem CID67637511
Molecular FormulaC8H9N3O4S
Molecular Weight243.24 g/mol
Exact Mass243.03
IUPAC Name3-nitro-4-prop-2-enylsulfonylpyridin-2-amine
SMILESC=CCS(=O)(=O)c1ccnc(N)c1[N+](=O)[O-]
InChIInChI=1S/C8H9N3O4S/c1-2-5-16(14,15)6-3-4-10-8(9)7(6)11(12)13/h2-4H,1,5H2,(H2,9,10)
InChIKeyCNMOXQVCODHALA-UHFFFAOYSA-N
XLogP0.53
TPSA116.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.24
LogP ≤ 50.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 3-nitro-4-prop-2-enylsulfonylpyridin-2-amine?
The IUPAC name of 3-nitro-4-prop-2-enylsulfonylpyridin-2-amine (CID 67637511) is 3-nitro-4-prop-2-enylsulfonylpyridin-2-amine.
What is the SMILES notation for 3-nitro-4-prop-2-enylsulfonylpyridin-2-amine?
The canonical SMILES for 3-nitro-4-prop-2-enylsulfonylpyridin-2-amine is C=CCS(=O)(=O)c1ccnc(N)c1[N+](=O)[O-].
What is the InChIKey of 3-nitro-4-prop-2-enylsulfonylpyridin-2-amine?
The InChIKey is CNMOXQVCODHALA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9N3O4S/c1-2-5-16(14,15)6-3-4-10-8(9)7(6)11(12)13/h2-4H,1,5H2,(H2,9,10).
What are the key properties of 3-nitro-4-prop-2-enylsulfonylpyridin-2-amine?
3-nitro-4-prop-2-enylsulfonylpyridin-2-amine has a molecular weight of 243.24 g/mol, XLogP of 0.53, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-nitro-4-prop-2-enylsulfonylpyridin-2-amine is sourced from PubChem (CID 67637511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).