1,2,3-trichloro-5-(4-methyl-3-nitrophenyl)benzene

C13H8Cl3NO2 — CID 134628498

IUPAC1,2,3-trichloro-5-(4-methyl-3-nitrophenyl)benzene
SMILESCc1ccc(-c2cc(Cl)c(Cl)c(Cl)c2)cc1[N+](=O)[O-]
InChIInChI=1S/C13H8Cl3NO2/c1-7-2-3-8(6-12(7)17(18)19)9-4-10(14)13(16)11(15)5-9/h2-6H,1H3
InChIKeyJKXCDVHEAUFTTK-UHFFFAOYSA-N
MW316.57 g/mol
LogP5.53
Rot. Bonds2

About 1,2,3-trichloro-5-(4-methyl-3-nitrophenyl)benzene

1,2,3-trichloro-5-(4-methyl-3-nitrophenyl)benzene (PubChem CID 134628498) has the molecular formula C13H8Cl3NO2 and a molecular weight of 316.57 g/mol. Its IUPAC name is 1,2,3-trichloro-5-(4-methyl-3-nitrophenyl)benzene.

Molecular Properties

Compound Name1,2,3-trichloro-5-(4-methyl-3-nitrophenyl)benzene
PubChem CID134628498
Molecular FormulaC13H8Cl3NO2
Molecular Weight316.57 g/mol
Exact Mass314.96
IUPAC Name1,2,3-trichloro-5-(4-methyl-3-nitrophenyl)benzene
SMILESCc1ccc(-c2cc(Cl)c(Cl)c(Cl)c2)cc1[N+](=O)[O-]
InChIInChI=1S/C13H8Cl3NO2/c1-7-2-3-8(6-12(7)17(18)19)9-4-10(14)13(16)11(15)5-9/h2-6H,1H3
InChIKeyJKXCDVHEAUFTTK-UHFFFAOYSA-N
XLogP5.53
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500316.57
LogP ≤ 55.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', '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

1,2,3-trichloro-5-(4-fluoro-3-nitrophenyl)benzene
CID 134628234
1-methyl-2-nitro-4-phenylbenzene
CID 12909826
4-(4-methyl-3-nitrophenyl)benzene-1,2-diamine
CID 154095344
1,4-dimethyl-2-nitrobenzene
CID 20849377
8-chloro-2-(4-methyl-3-nitrophenyl)imidazo[1,2-a]pyridin-3-amine
CID 82528913
4-methyl-3-nitrophenol
CID 16271
4-(difluoromethyl)-1-methyl-2-nitrobenzene
CID 90322221
1-methyl-2,4-dinitrobenzene;1,2-xylene
CID 88735463
CID 158735382
CID 158735382
(R)-(4-methyl-3-nitrophenyl)-(4-methylphenyl)methanol
CID 100803998
2,6-dichloro-N-[1-(4-methyl-3-nitrophenyl)ethyl]aniline
CID 65469894
N-(3-chloro-4-fluorophenyl)-4-methyl-3-nitroaniline
CID 63536605

Frequently Asked Questions

What is the IUPAC name of 1,2,3-trichloro-5-(4-methyl-3-nitrophenyl)benzene?
The IUPAC name of 1,2,3-trichloro-5-(4-methyl-3-nitrophenyl)benzene (CID 134628498) is 1,2,3-trichloro-5-(4-methyl-3-nitrophenyl)benzene.
What is the SMILES notation for 1,2,3-trichloro-5-(4-methyl-3-nitrophenyl)benzene?
The canonical SMILES for 1,2,3-trichloro-5-(4-methyl-3-nitrophenyl)benzene is Cc1ccc(-c2cc(Cl)c(Cl)c(Cl)c2)cc1[N+](=O)[O-].
What is the InChIKey of 1,2,3-trichloro-5-(4-methyl-3-nitrophenyl)benzene?
The InChIKey is JKXCDVHEAUFTTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8Cl3NO2/c1-7-2-3-8(6-12(7)17(18)19)9-4-10(14)13(16)11(15)5-9/h2-6H,1H3.
What are the key properties of 1,2,3-trichloro-5-(4-methyl-3-nitrophenyl)benzene?
1,2,3-trichloro-5-(4-methyl-3-nitrophenyl)benzene has a molecular weight of 316.57 g/mol, XLogP of 5.53, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3-trichloro-5-(4-methyl-3-nitrophenyl)benzene is sourced from PubChem (CID 134628498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).