1-(3-bromoprop-1-enyl)-4-methylsulfonyl-2-nitrobenzene

C10H10BrNO4S — CID 169476352

IUPAC1-(3-bromoprop-1-enyl)-4-methylsulfonyl-2-nitrobenzene
SMILESCS(=O)(=O)c1ccc(C=CCBr)c([N+](=O)[O-])c1
InChIInChI=1S/C10H10BrNO4S/c1-17(15,16)9-5-4-8(3-2-6-11)10(7-9)12(13)14/h2-5,7H,6H2,1H3
InChIKeyGGHNROJAEUFAHM-UHFFFAOYSA-N
MW320.16 g/mol
LogP2.41
Rot. Bonds4

About 1-(3-bromoprop-1-enyl)-4-methylsulfonyl-2-nitrobenzene

1-(3-bromoprop-1-enyl)-4-methylsulfonyl-2-nitrobenzene (PubChem CID 169476352) has the molecular formula C10H10BrNO4S and a molecular weight of 320.16 g/mol. Its IUPAC name is 1-(3-bromoprop-1-enyl)-4-methylsulfonyl-2-nitrobenzene.

Molecular Properties

Compound Name1-(3-bromoprop-1-enyl)-4-methylsulfonyl-2-nitrobenzene
PubChem CID169476352
Molecular FormulaC10H10BrNO4S
Molecular Weight320.16 g/mol
Exact Mass318.95
IUPAC Name1-(3-bromoprop-1-enyl)-4-methylsulfonyl-2-nitrobenzene
SMILESCS(=O)(=O)c1ccc(C=CCBr)c([N+](=O)[O-])c1
InChIInChI=1S/C10H10BrNO4S/c1-17(15,16)9-5-4-8(3-2-6-11)10(7-9)12(13)14/h2-5,7H,6H2,1H3
InChIKeyGGHNROJAEUFAHM-UHFFFAOYSA-N
XLogP2.41
TPSA77.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.16
LogP ≤ 52.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', '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-(4-methylsulfonyl-2-nitrophenyl)but-3-ene-1-thiol
CID 170479254
tert-butyl N-[3-(4-methylsulfonyl-2-nitrophenyl)prop-2-enyl]carbamate
CID 169468428
1-(3-bromoprop-1-enyl)-4-methoxy-2-nitrobenzene
CID 68696051
9H-fluoren-9-ylmethyl N-[3-(4-methylsulfonyl-2-nitrophenyl)prop-2-enyl]carbamate
CID 169470486
1-(4-methylsulfonyl-2-nitrophenyl)-N-phenylmethanimine oxide
CID 87568273
benzyl N-[4-(4-methylsulfonyl-2-nitrophenyl)but-3-enyl]carbamate
CID 170494973
4-methylsulfonyl-2-nitro-1-(nitromethyl)benzene
CID 168866179
(4-methylsulfonyl-2-nitrophenyl)methanamine
CID 44518858
2-(4-methylsulfonyl-2-nitrophenyl)acetic acid
CID 26967608
1-(4-bromobut-1-enyl)-4-fluoro-2-nitrobenzene
CID 170497851
4-methylsulfonyl-2-nitrobenzonitrile
CID 19837513
1-(2-bromo-4-methylpentan-3-yl)-4-methylsulfonyl-2-nitrobenzene
CID 63205488

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromoprop-1-enyl)-4-methylsulfonyl-2-nitrobenzene?
The IUPAC name of 1-(3-bromoprop-1-enyl)-4-methylsulfonyl-2-nitrobenzene (CID 169476352) is 1-(3-bromoprop-1-enyl)-4-methylsulfonyl-2-nitrobenzene.
What is the SMILES notation for 1-(3-bromoprop-1-enyl)-4-methylsulfonyl-2-nitrobenzene?
The canonical SMILES for 1-(3-bromoprop-1-enyl)-4-methylsulfonyl-2-nitrobenzene is CS(=O)(=O)c1ccc(C=CCBr)c([N+](=O)[O-])c1.
What is the InChIKey of 1-(3-bromoprop-1-enyl)-4-methylsulfonyl-2-nitrobenzene?
The InChIKey is GGHNROJAEUFAHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10BrNO4S/c1-17(15,16)9-5-4-8(3-2-6-11)10(7-9)12(13)14/h2-5,7H,6H2,1H3.
What are the key properties of 1-(3-bromoprop-1-enyl)-4-methylsulfonyl-2-nitrobenzene?
1-(3-bromoprop-1-enyl)-4-methylsulfonyl-2-nitrobenzene has a molecular weight of 320.16 g/mol, XLogP of 2.41, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromoprop-1-enyl)-4-methylsulfonyl-2-nitrobenzene is sourced from PubChem (CID 169476352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).