1-nitro-4-[2,2,2-trichloro-1-(4-nitrophenyl)ethyl]benzene

C14H9Cl3N2O4 — CID 5102756

IUPAC1-nitro-4-[2,2,2-trichloro-1-(4-nitrophenyl)ethyl]benzene
SMILESO=[N+]([O-])c1ccc(C(c2ccc([N+](=O)[O-])cc2)C(Cl)(Cl)Cl)cc1
InChIInChI=1S/C14H9Cl3N2O4/c15-14(16,17)13(9-1-5-11(6-2-9)18(20)21)10-3-7-12(8-4-10)19(22)23/h1-8,13H
InChIKeyLJRFNQXPBYFIKQ-UHFFFAOYSA-N
MW375.60 g/mol
LogP5.01
Rot. Bonds4

About 1-nitro-4-[2,2,2-trichloro-1-(4-nitrophenyl)ethyl]benzene

1-nitro-4-[2,2,2-trichloro-1-(4-nitrophenyl)ethyl]benzene (PubChem CID 5102756) has the molecular formula C14H9Cl3N2O4 and a molecular weight of 375.60 g/mol. Its IUPAC name is 1-nitro-4-[2,2,2-trichloro-1-(4-nitrophenyl)ethyl]benzene.

Molecular Properties

Compound Name1-nitro-4-[2,2,2-trichloro-1-(4-nitrophenyl)ethyl]benzene
PubChem CID5102756
Molecular FormulaC14H9Cl3N2O4
Molecular Weight375.60 g/mol
Exact Mass373.96
IUPAC Name1-nitro-4-[2,2,2-trichloro-1-(4-nitrophenyl)ethyl]benzene
SMILESO=[N+]([O-])c1ccc(C(c2ccc([N+](=O)[O-])cc2)C(Cl)(Cl)Cl)cc1
InChIInChI=1S/C14H9Cl3N2O4/c15-14(16,17)13(9-1-5-11(6-2-9)18(20)21)10-3-7-12(8-4-10)19(22)23/h1-8,13H
InChIKeyLJRFNQXPBYFIKQ-UHFFFAOYSA-N
XLogP5.01
TPSA86.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500375.60
LogP ≤ 55.01
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

1-(4-nitrophenyl)-4-[1,2,2-tris[4-(4-nitrophenyl)phenyl]ethyl]benzene
CID 164575801
bis(4-nitrophenyl)methanol
CID 12768612
1-(difluoromethyl)-4-nitrobenzene
CID 640443
1-nitro-4-(1-phenylethyl)benzene
CID 11790935
(4-nitrophenyl)-phenylmethanamine
CID 19975165
(S)-(4-nitrophenyl)-phenylmethanol
CID 15555304
1-(1-iodoethyl)-4-nitrobenzene
CID 16663559
1-[benzhydrylsulfanyl(phenyl)methyl]-4-nitrobenzene
CID 172821851
1-[(1R,2S)-1,2-dibromo-2-(4-chlorophenyl)ethyl]-4-nitrobenzene
CID 101113752
1-[1-(benzenesulfonyl)ethyl]-4-nitrobenzene
CID 4570430
1-[1-chloro-2-[2-chloro-2-(4-nitrophenyl)ethoxy]ethyl]-4-nitrobenzene
CID 121005161
2,3-dichloro-3-(4-nitrophenyl)propanenitrile
CID 139607153

Frequently Asked Questions

What is the IUPAC name of 1-nitro-4-[2,2,2-trichloro-1-(4-nitrophenyl)ethyl]benzene?
The IUPAC name of 1-nitro-4-[2,2,2-trichloro-1-(4-nitrophenyl)ethyl]benzene (CID 5102756) is 1-nitro-4-[2,2,2-trichloro-1-(4-nitrophenyl)ethyl]benzene.
What is the SMILES notation for 1-nitro-4-[2,2,2-trichloro-1-(4-nitrophenyl)ethyl]benzene?
The canonical SMILES for 1-nitro-4-[2,2,2-trichloro-1-(4-nitrophenyl)ethyl]benzene is O=[N+]([O-])c1ccc(C(c2ccc([N+](=O)[O-])cc2)C(Cl)(Cl)Cl)cc1.
What is the InChIKey of 1-nitro-4-[2,2,2-trichloro-1-(4-nitrophenyl)ethyl]benzene?
The InChIKey is LJRFNQXPBYFIKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9Cl3N2O4/c15-14(16,17)13(9-1-5-11(6-2-9)18(20)21)10-3-7-12(8-4-10)19(22)23/h1-8,13H.
What are the key properties of 1-nitro-4-[2,2,2-trichloro-1-(4-nitrophenyl)ethyl]benzene?
1-nitro-4-[2,2,2-trichloro-1-(4-nitrophenyl)ethyl]benzene has a molecular weight of 375.60 g/mol, XLogP of 5.01, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-nitro-4-[2,2,2-trichloro-1-(4-nitrophenyl)ethyl]benzene is sourced from PubChem (CID 5102756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).