4-(chloromethyl)-2-methyl-1-nitrobenzene;(2-methyl-4-nitrophenyl)methyl methanesulfonate;(4-nitrophenyl)methyl methanesulfonate

C25H28ClN3O12S2 — CID 159137370

IUPAC4-(chloromethyl)-2-methyl-1-nitrobenzene;(2-methyl-4-nitrophenyl)methyl methanesulfonate;(4-nitrophenyl)methyl methanesulfonate
SMILESCS(=O)(=O)OCc1ccc([N+](=O)[O-])cc1.Cc1cc(CCl)ccc1[N+](=O)[O-].Cc1cc([N+](=O)[O-])ccc1COS(C)(=O)=O
InChIInChI=1S/C9H11NO5S.C8H8ClNO2.C8H9NO5S/c1-7-5-9(10(11)12)4-3-8(7)6-15-16(2,13)14;1-6-4-7(5-9)2-3-8(6)10(11)12;1-15(12,13)14-6-7-2-4-8(5-3-7)9(10)11/h3-5H,6H2,1-2H3;2-4H,5H2,1H3;2-5H,6H2,1H3
InChIKeyKHQXXEFLEQGLID-UHFFFAOYSA-N
MW662.10 g/mol
LogP5.09
Rot. Bonds10

About 4-(chloromethyl)-2-methyl-1-nitrobenzene;(2-methyl-4-nitrophenyl)methyl methanesulfonate;(4-nitrophenyl)methyl methanesulfonate

4-(chloromethyl)-2-methyl-1-nitrobenzene;(2-methyl-4-nitrophenyl)methyl methanesulfonate;(4-nitrophenyl)methyl methanesulfonate (PubChem CID 159137370) has the molecular formula C25H28ClN3O12S2 and a molecular weight of 662.10 g/mol. Its IUPAC name is 4-(chloromethyl)-2-methyl-1-nitrobenzene;(2-methyl-4-nitrophenyl)methyl methanesulfonate;(4-nitrophenyl)methyl methanesulfonate.

Molecular Properties

Compound Name4-(chloromethyl)-2-methyl-1-nitrobenzene;(2-methyl-4-nitrophenyl)methyl methanesulfonate;(4-nitrophenyl)methyl methanesulfonate
PubChem CID159137370
Molecular FormulaC25H28ClN3O12S2
Molecular Weight662.10 g/mol
Exact Mass661.08
IUPAC Name4-(chloromethyl)-2-methyl-1-nitrobenzene;(2-methyl-4-nitrophenyl)methyl methanesulfonate;(4-nitrophenyl)methyl methanesulfonate
SMILESCS(=O)(=O)OCc1ccc([N+](=O)[O-])cc1.Cc1cc(CCl)ccc1[N+](=O)[O-].Cc1cc([N+](=O)[O-])ccc1COS(C)(=O)=O
InChIInChI=1S/C9H11NO5S.C8H8ClNO2.C8H9NO5S/c1-7-5-9(10(11)12)4-3-8(7)6-15-16(2,13)14;1-6-4-7(5-9)2-3-8(6)10(11)12;1-15(12,13)14-6-7-2-4-8(5-3-7)9(10)11/h3-5H,6H2,1-2H3;2-4H,5H2,1H3;2-5H,6H2,1H3
InChIKeyKHQXXEFLEQGLID-UHFFFAOYSA-N
XLogP5.09
TPSA216.16 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500662.10
LogP ≤ 55.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

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'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

(4-methyl-3-nitrophenyl)methyl methanesulfonate
CID 20800288
[3-(chloromethyl)-5-nitrophenyl]methanol;[3-(chloromethyl)-5-nitrophenyl]methyl methanesulfonate
CID 159308340
(4-nitrophenyl)methyl (4-methylphenyl)methanesulfonate
CID 122480252
[2-[(1S)-1-methylsulfonyloxyethyl]-4-nitrophenyl]methyl methanesulfonate
CID 125463050
1-methyl-3,5-dinitro-2-[(4-nitrophenyl)methoxy]benzene
CID 165364462
2-(4-nitrophenyl)ethyl methanesulfonate
CID 12942079
2-(chloromethyl)-4-methyl-1-[(4-nitrophenyl)methoxy]benzene
CID 63325775
4-(chloromethyl)-2-fluoro-1-[(4-nitrophenyl)methoxy]benzene
CID 107691106
(2-methyl-4-nitrophenyl)methanesulfonamide
CID 141473969
2-[4-(chloromethyl)-2-fluorophenoxy]-1-methyl-4-nitrobenzene
CID 61032468
3-methyl-4-nitro-N-[(4-nitrophenyl)methyl]aniline
CID 60876177
hydroxy-[(4-nitrophenyl)methoxy]-oxo-selanylidene-λ6-sulfane
CID 90477499

Frequently Asked Questions

What is the IUPAC name of 4-(chloromethyl)-2-methyl-1-nitrobenzene;(2-methyl-4-nitrophenyl)methyl methanesulfonate;(4-nitrophenyl)methyl methanesulfonate?
The IUPAC name of 4-(chloromethyl)-2-methyl-1-nitrobenzene;(2-methyl-4-nitrophenyl)methyl methanesulfonate;(4-nitrophenyl)methyl methanesulfonate (CID 159137370) is 4-(chloromethyl)-2-methyl-1-nitrobenzene;(2-methyl-4-nitrophenyl)methyl methanesulfonate;(4-nitrophenyl)methyl methanesulfonate.
What is the SMILES notation for 4-(chloromethyl)-2-methyl-1-nitrobenzene;(2-methyl-4-nitrophenyl)methyl methanesulfonate;(4-nitrophenyl)methyl methanesulfonate?
The canonical SMILES for 4-(chloromethyl)-2-methyl-1-nitrobenzene;(2-methyl-4-nitrophenyl)methyl methanesulfonate;(4-nitrophenyl)methyl methanesulfonate is CS(=O)(=O)OCc1ccc([N+](=O)[O-])cc1.Cc1cc(CCl)ccc1[N+](=O)[O-].Cc1cc([N+](=O)[O-])ccc1COS(C)(=O)=O.
What is the InChIKey of 4-(chloromethyl)-2-methyl-1-nitrobenzene;(2-methyl-4-nitrophenyl)methyl methanesulfonate;(4-nitrophenyl)methyl methanesulfonate?
The InChIKey is KHQXXEFLEQGLID-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11NO5S.C8H8ClNO2.C8H9NO5S/c1-7-5-9(10(11)12)4-3-8(7)6-15-16(2,13)14;1-6-4-7(5-9)2-3-8(6)10(11)12;1-15(12,13)14-6-7-2-4-8(5-3-7)9(10)11/h3-5H,6H2,1-2H3;2-4H,5H2,1H3;2-5H,6H2,1H3.
What are the key properties of 4-(chloromethyl)-2-methyl-1-nitrobenzene;(2-methyl-4-nitrophenyl)methyl methanesulfonate;(4-nitrophenyl)methyl methanesulfonate?
4-(chloromethyl)-2-methyl-1-nitrobenzene;(2-methyl-4-nitrophenyl)methyl methanesulfonate;(4-nitrophenyl)methyl methanesulfonate has a molecular weight of 662.10 g/mol, XLogP of 5.09, 10 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(chloromethyl)-2-methyl-1-nitrobenzene;(2-methyl-4-nitrophenyl)methyl methanesulfonate;(4-nitrophenyl)methyl methanesulfonate is sourced from PubChem (CID 159137370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).