2-(4-chlorophenyl)-1-methyl-3-nitrobenzene

C13H10ClNO2 — CID 139898701

IUPAC2-(4-chlorophenyl)-1-methyl-3-nitrobenzene
SMILESCc1cccc([N+](=O)[O-])c1-c1ccc(Cl)cc1
InChIInChI=1S/C13H10ClNO2/c1-9-3-2-4-12(15(16)17)13(9)10-5-7-11(14)8-6-10/h2-8H,1H3
InChIKeyLQDODOXDPGSCEU-UHFFFAOYSA-N
MW247.68 g/mol
LogP4.22
Rot. Bonds2

About 2-(4-chlorophenyl)-1-methyl-3-nitrobenzene

2-(4-chlorophenyl)-1-methyl-3-nitrobenzene (PubChem CID 139898701) has the molecular formula C13H10ClNO2 and a molecular weight of 247.68 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-1-methyl-3-nitrobenzene.

Molecular Properties

Compound Name2-(4-chlorophenyl)-1-methyl-3-nitrobenzene
PubChem CID139898701
Molecular FormulaC13H10ClNO2
Molecular Weight247.68 g/mol
Exact Mass247.04
IUPAC Name2-(4-chlorophenyl)-1-methyl-3-nitrobenzene
SMILESCc1cccc([N+](=O)[O-])c1-c1ccc(Cl)cc1
InChIInChI=1S/C13H10ClNO2/c1-9-3-2-4-12(15(16)17)13(9)10-5-7-11(14)8-6-10/h2-8H,1H3
InChIKeyLQDODOXDPGSCEU-UHFFFAOYSA-N
XLogP4.22
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.68
LogP ≤ 54.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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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Related Compounds

1-methyl-3-nitro-2-phenylbenzene
CID 12733092
2-(4-chlorophenyl)-1-(methoxymethyl)-3-nitrobenzene
CID 58826700
N-[1-(4-chlorophenyl)ethyl]-2-methyl-6-nitroaniline
CID 115551399
4-methyl-3-(2-methyl-6-nitrophenyl)aniline
CID 100971309
1-methyl-2,3-dinitrobenzene;1,2,3-trinitrobenzene
CID 19080539
1-methyl-2,3-dinitrobenzene;hydrate
CID 86587264
1-chloro-2-methyl-3-nitrobenzene
CID 6740
1,3,5-trichloro-2-(2-chloro-6-nitrophenyl)benzene
CID 134621032
2-(4-chloro-2-methylphenyl)-4-nitroisoindole-1,3-dione
CID 5110936
4-(2,6-dinitrophenyl)benzoic acid
CID 150181338
4-(4-chlorophenyl)-2-nitroaniline
CID 10776983
3-(2-methyl-6-nitrophenyl)-4,5-dihydro-1,2-oxazole
CID 11074534

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)-1-methyl-3-nitrobenzene?
The IUPAC name of 2-(4-chlorophenyl)-1-methyl-3-nitrobenzene (CID 139898701) is 2-(4-chlorophenyl)-1-methyl-3-nitrobenzene.
What is the SMILES notation for 2-(4-chlorophenyl)-1-methyl-3-nitrobenzene?
The canonical SMILES for 2-(4-chlorophenyl)-1-methyl-3-nitrobenzene is Cc1cccc([N+](=O)[O-])c1-c1ccc(Cl)cc1.
What is the InChIKey of 2-(4-chlorophenyl)-1-methyl-3-nitrobenzene?
The InChIKey is LQDODOXDPGSCEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10ClNO2/c1-9-3-2-4-12(15(16)17)13(9)10-5-7-11(14)8-6-10/h2-8H,1H3.
What are the key properties of 2-(4-chlorophenyl)-1-methyl-3-nitrobenzene?
2-(4-chlorophenyl)-1-methyl-3-nitrobenzene has a molecular weight of 247.68 g/mol, XLogP of 4.22, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)-1-methyl-3-nitrobenzene is sourced from PubChem (CID 139898701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).