6-nitro-6-propan-2-ylcyclohexa-2,4-diene-1-sulfonamide

C9H14N2O4S — CID 69044718

IUPAC6-nitro-6-propan-2-ylcyclohexa-2,4-diene-1-sulfonamide
SMILESCC(C)C1([N+](=O)[O-])C=CC=CC1S(N)(=O)=O
InChIInChI=1S/C9H14N2O4S/c1-7(2)9(11(12)13)6-4-3-5-8(9)16(10,14)15/h3-8H,1-2H3,(H2,10,14,15)
InChIKeyRKXHRVQMYVRDIB-UHFFFAOYSA-N
MW246.29 g/mol
LogP0.44
Rot. Bonds3

About 6-nitro-6-propan-2-ylcyclohexa-2,4-diene-1-sulfonamide

6-nitro-6-propan-2-ylcyclohexa-2,4-diene-1-sulfonamide (PubChem CID 69044718) has the molecular formula C9H14N2O4S and a molecular weight of 246.29 g/mol. Its IUPAC name is 6-nitro-6-propan-2-ylcyclohexa-2,4-diene-1-sulfonamide.

Molecular Properties

Compound Name6-nitro-6-propan-2-ylcyclohexa-2,4-diene-1-sulfonamide
PubChem CID69044718
Molecular FormulaC9H14N2O4S
Molecular Weight246.29 g/mol
Exact Mass246.07
IUPAC Name6-nitro-6-propan-2-ylcyclohexa-2,4-diene-1-sulfonamide
SMILESCC(C)C1([N+](=O)[O-])C=CC=CC1S(N)(=O)=O
InChIInChI=1S/C9H14N2O4S/c1-7(2)9(11(12)13)6-4-3-5-8(9)16(10,14)15/h3-8H,1-2H3,(H2,10,14,15)
InChIKeyRKXHRVQMYVRDIB-UHFFFAOYSA-N
XLogP0.44
TPSA103.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.29
LogP ≤ 50.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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 6-nitro-6-propan-2-ylcyclohexa-2,4-diene-1-sulfonamide?
The IUPAC name of 6-nitro-6-propan-2-ylcyclohexa-2,4-diene-1-sulfonamide (CID 69044718) is 6-nitro-6-propan-2-ylcyclohexa-2,4-diene-1-sulfonamide.
What is the SMILES notation for 6-nitro-6-propan-2-ylcyclohexa-2,4-diene-1-sulfonamide?
The canonical SMILES for 6-nitro-6-propan-2-ylcyclohexa-2,4-diene-1-sulfonamide is CC(C)C1([N+](=O)[O-])C=CC=CC1S(N)(=O)=O.
What is the InChIKey of 6-nitro-6-propan-2-ylcyclohexa-2,4-diene-1-sulfonamide?
The InChIKey is RKXHRVQMYVRDIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N2O4S/c1-7(2)9(11(12)13)6-4-3-5-8(9)16(10,14)15/h3-8H,1-2H3,(H2,10,14,15).
What are the key properties of 6-nitro-6-propan-2-ylcyclohexa-2,4-diene-1-sulfonamide?
6-nitro-6-propan-2-ylcyclohexa-2,4-diene-1-sulfonamide has a molecular weight of 246.29 g/mol, XLogP of 0.44, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-nitro-6-propan-2-ylcyclohexa-2,4-diene-1-sulfonamide is sourced from PubChem (CID 69044718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).