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

C13H10ClNO2 — CID 57438279

IUPAC1-(4-chlorophenyl)-2-methyl-4-nitrobenzene
SMILESCc1cc([N+](=O)[O-])ccc1-c1ccc(Cl)cc1
InChIInChI=1S/C13H10ClNO2/c1-9-8-12(15(16)17)6-7-13(9)10-2-4-11(14)5-3-10/h2-8H,1H3
InChIKeyTTZNLLPNQCQXHS-UHFFFAOYSA-N
MW247.68 g/mol
LogP4.22
Rot. Bonds2

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

1-(4-chlorophenyl)-2-methyl-4-nitrobenzene (PubChem CID 57438279) has the molecular formula C13H10ClNO2 and a molecular weight of 247.68 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-2-methyl-4-nitrobenzene.

Molecular Properties

Compound Name1-(4-chlorophenyl)-2-methyl-4-nitrobenzene
PubChem CID57438279
Molecular FormulaC13H10ClNO2
Molecular Weight247.68 g/mol
Exact Mass247.04
IUPAC Name1-(4-chlorophenyl)-2-methyl-4-nitrobenzene
SMILESCc1cc([N+](=O)[O-])ccc1-c1ccc(Cl)cc1
InChIInChI=1S/C13H10ClNO2/c1-9-8-12(15(16)17)6-7-13(9)10-2-4-11(14)5-3-10/h2-8H,1H3
InChIKeyTTZNLLPNQCQXHS-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

3-methyl-4-(4-nitrophenyl)phenol
CID 118072447
2-(4-chlorophenyl)-4-nitrobenzoic acid
CID 53225851
2-(4-chlorophenyl)-5-nitrobenzoic acid
CID 68803337
2-[2-(4-chlorophenyl)-5-nitrophenyl]acetic acid
CID 11608998
methyl 2-(4-chlorophenyl)-5-nitrobenzoate
CID 69324152
1-chloro-4-nitrobenzene;ethane
CID 90737802
1-chloro-2-methyl-4-nitrobenzene;sulfane
CID 162192887
1,3-dimethyl-2-(2-methyl-4-nitrophenyl)benzene
CID 23565474
3-(4-chlorophenyl)-2-methyl-5-nitro-1H-indene
CID 46868110
CID 70381437
CID 70381437
1,2-dimethyl-4-nitrobenzene;ethane
CID 90784792
1-(4-chlorophenyl)-N-(2-methyl-4-nitrophenyl)methanimine
CID 5036579

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-2-methyl-4-nitrobenzene?
The IUPAC name of 1-(4-chlorophenyl)-2-methyl-4-nitrobenzene (CID 57438279) is 1-(4-chlorophenyl)-2-methyl-4-nitrobenzene.
What is the SMILES notation for 1-(4-chlorophenyl)-2-methyl-4-nitrobenzene?
The canonical SMILES for 1-(4-chlorophenyl)-2-methyl-4-nitrobenzene is Cc1cc([N+](=O)[O-])ccc1-c1ccc(Cl)cc1.
What is the InChIKey of 1-(4-chlorophenyl)-2-methyl-4-nitrobenzene?
The InChIKey is TTZNLLPNQCQXHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10ClNO2/c1-9-8-12(15(16)17)6-7-13(9)10-2-4-11(14)5-3-10/h2-8H,1H3.
What are the key properties of 1-(4-chlorophenyl)-2-methyl-4-nitrobenzene?
1-(4-chlorophenyl)-2-methyl-4-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 1-(4-chlorophenyl)-2-methyl-4-nitrobenzene is sourced from PubChem (CID 57438279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).