1-bromo-2-cyclopropylsulfonyl-4-nitrobenzene

C9H8BrNO4S — CID 167436707

IUPAC1-bromo-2-cyclopropylsulfonyl-4-nitrobenzene
SMILESO=[N+]([O-])c1ccc(Br)c(S(=O)(=O)C2CC2)c1
InChIInChI=1S/C9H8BrNO4S/c10-8-4-1-6(11(12)13)5-9(8)16(14,15)7-2-3-7/h1,4-5,7H,2-3H2
InChIKeyUCWGILOXNLTELM-UHFFFAOYSA-N
MW306.14 g/mol
LogP2.29
Rot. Bonds3

About 1-bromo-2-cyclopropylsulfonyl-4-nitrobenzene

1-bromo-2-cyclopropylsulfonyl-4-nitrobenzene (PubChem CID 167436707) has the molecular formula C9H8BrNO4S and a molecular weight of 306.14 g/mol. Its IUPAC name is 1-bromo-2-cyclopropylsulfonyl-4-nitrobenzene.

Molecular Properties

Compound Name1-bromo-2-cyclopropylsulfonyl-4-nitrobenzene
PubChem CID167436707
Molecular FormulaC9H8BrNO4S
Molecular Weight306.14 g/mol
Exact Mass304.94
IUPAC Name1-bromo-2-cyclopropylsulfonyl-4-nitrobenzene
SMILESO=[N+]([O-])c1ccc(Br)c(S(=O)(=O)C2CC2)c1
InChIInChI=1S/C9H8BrNO4S/c10-8-4-1-6(11(12)13)5-9(8)16(14,15)7-2-3-7/h1,4-5,7H,2-3H2
InChIKeyUCWGILOXNLTELM-UHFFFAOYSA-N
XLogP2.29
TPSA77.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.14
LogP ≤ 52.29
H-Bond Donors ≤ 50
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'}

Analyze 1-bromo-2-cyclopropylsulfonyl-4-nitrobenzene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-cyclopropylsulfonyl-4-nitro-2-propylbenzene
CID 118098678
3-[(2-bromo-5-nitrophenyl)sulfonylamino]-N-cyclopropylbenzamide
CID 71871638
1-bromo-2-(difluoromethyl)-4-nitrobenzene
CID 122515601
(2-bromo-5-nitrophenyl)methanamine
CID 59511923
5-nitro-2-(oxan-4-yloxy)benzenesulfonamide
CID 63937462
N-(2-bromo-5-nitrophenyl)-2,3-dihydroazet-4-amine
CID 69096710
N-(2-bromo-5-nitrophenyl)sulfamoyl chloride
CID 84760630
3-bromo-4-cyclopropylsulfonylbenzonitrile
CID 117460728
2-(cyclooctylamino)-5-nitrobenzenesulfonamide
CID 44586648
1-(2-bromo-5-nitrophenyl)-5-oxopyrrolidine-3-sulfonyl fluoride
CID 168715355
1-bromo-2-(dibromomethyl)-4-nitrobenzene
CID 56647182
2-bromo-5-nitrophenol;ethane
CID 177010307

Frequently Asked Questions

What is the IUPAC name of 1-bromo-2-cyclopropylsulfonyl-4-nitrobenzene?
The IUPAC name of 1-bromo-2-cyclopropylsulfonyl-4-nitrobenzene (CID 167436707) is 1-bromo-2-cyclopropylsulfonyl-4-nitrobenzene.
What is the SMILES notation for 1-bromo-2-cyclopropylsulfonyl-4-nitrobenzene?
The canonical SMILES for 1-bromo-2-cyclopropylsulfonyl-4-nitrobenzene is O=[N+]([O-])c1ccc(Br)c(S(=O)(=O)C2CC2)c1.
What is the InChIKey of 1-bromo-2-cyclopropylsulfonyl-4-nitrobenzene?
The InChIKey is UCWGILOXNLTELM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8BrNO4S/c10-8-4-1-6(11(12)13)5-9(8)16(14,15)7-2-3-7/h1,4-5,7H,2-3H2.
What are the key properties of 1-bromo-2-cyclopropylsulfonyl-4-nitrobenzene?
1-bromo-2-cyclopropylsulfonyl-4-nitrobenzene has a molecular weight of 306.14 g/mol, XLogP of 2.29, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-2-cyclopropylsulfonyl-4-nitrobenzene is sourced from PubChem (CID 167436707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).