5-[2,2-dichloro-1-(3,4-dimethyl-5-nitrophenyl)ethenyl]-1,2-dimethyl-3-nitrobenzene

C18H16Cl2N2O4 — CID 4231789

IUPAC5-[2,2-dichloro-1-(3,4-dimethyl-5-nitrophenyl)ethenyl]-1,2-dimethyl-3-nitrobenzene
SMILESCc1cc(C(=C(Cl)Cl)c2cc(C)c(C)c([N+](=O)[O-])c2)cc([N+](=O)[O-])c1C
InChIInChI=1S/C18H16Cl2N2O4/c1-9-5-13(7-15(11(9)3)21(23)24)17(18(19)20)14-6-10(2)12(4)16(8-14)22(25)26/h5-8H,1-4H3
InChIKeyFBHDVCBMWKOMRJ-UHFFFAOYSA-N
MW395.24 g/mol
LogP5.93
Rot. Bonds4

About 5-[2,2-dichloro-1-(3,4-dimethyl-5-nitrophenyl)ethenyl]-1,2-dimethyl-3-nitrobenzene

5-[2,2-dichloro-1-(3,4-dimethyl-5-nitrophenyl)ethenyl]-1,2-dimethyl-3-nitrobenzene (PubChem CID 4231789) has the molecular formula C18H16Cl2N2O4 and a molecular weight of 395.24 g/mol. Its IUPAC name is 5-[2,2-dichloro-1-(3,4-dimethyl-5-nitrophenyl)ethenyl]-1,2-dimethyl-3-nitrobenzene.

Molecular Properties

Compound Name5-[2,2-dichloro-1-(3,4-dimethyl-5-nitrophenyl)ethenyl]-1,2-dimethyl-3-nitrobenzene
PubChem CID4231789
Molecular FormulaC18H16Cl2N2O4
Molecular Weight395.24 g/mol
Exact Mass394.05
IUPAC Name5-[2,2-dichloro-1-(3,4-dimethyl-5-nitrophenyl)ethenyl]-1,2-dimethyl-3-nitrobenzene
SMILESCc1cc(C(=C(Cl)Cl)c2cc(C)c(C)c([N+](=O)[O-])c2)cc([N+](=O)[O-])c1C
InChIInChI=1S/C18H16Cl2N2O4/c1-9-5-13(7-15(11(9)3)21(23)24)17(18(19)20)14-6-10(2)12(4)16(8-14)22(25)26/h5-8H,1-4H3
InChIKeyFBHDVCBMWKOMRJ-UHFFFAOYSA-N
XLogP5.93
TPSA86.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.24
LogP ≤ 55.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

(E)-1-(3,4-dimethyl-5-nitrophenyl)-N-methoxyethanimine
CID 177472556
4-chloro-1,2,3-trimethyl-5-nitrobenzene
CID 162041077
(3,4-dimethyl-5-nitrophenyl)boronic acid
CID 164643513
3-chloro-4-methyl-5-nitrobenzoic acid
CID 22107457
2,4-dichloro-3-methyl-1,5-dinitrobenzene
CID 619578
2-chloro-3,4-dimethyl-6-nitrophenol
CID 10821959
(1Z)-N-hydroxy-3-methyl-4-nitrobenzenecarboximidoyl chloride
CID 23159814
2,5-dimethyl-3-nitrobenzoyl chloride
CID 96829774
sodium 3,4-dimethyl-5-nitrobenzenesulfinate
CID 114287125
2-methyl-1,3,5-trinitrobenzene
CID 87172748
(4-methyl-3,5-dinitrophenyl)-phenylmethanone
CID 15084102
bis(4-methyl-3-nitrophenyl)methanone
CID 2259929

Frequently Asked Questions

What is the IUPAC name of 5-[2,2-dichloro-1-(3,4-dimethyl-5-nitrophenyl)ethenyl]-1,2-dimethyl-3-nitrobenzene?
The IUPAC name of 5-[2,2-dichloro-1-(3,4-dimethyl-5-nitrophenyl)ethenyl]-1,2-dimethyl-3-nitrobenzene (CID 4231789) is 5-[2,2-dichloro-1-(3,4-dimethyl-5-nitrophenyl)ethenyl]-1,2-dimethyl-3-nitrobenzene.
What is the SMILES notation for 5-[2,2-dichloro-1-(3,4-dimethyl-5-nitrophenyl)ethenyl]-1,2-dimethyl-3-nitrobenzene?
The canonical SMILES for 5-[2,2-dichloro-1-(3,4-dimethyl-5-nitrophenyl)ethenyl]-1,2-dimethyl-3-nitrobenzene is Cc1cc(C(=C(Cl)Cl)c2cc(C)c(C)c([N+](=O)[O-])c2)cc([N+](=O)[O-])c1C.
What is the InChIKey of 5-[2,2-dichloro-1-(3,4-dimethyl-5-nitrophenyl)ethenyl]-1,2-dimethyl-3-nitrobenzene?
The InChIKey is FBHDVCBMWKOMRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16Cl2N2O4/c1-9-5-13(7-15(11(9)3)21(23)24)17(18(19)20)14-6-10(2)12(4)16(8-14)22(25)26/h5-8H,1-4H3.
What are the key properties of 5-[2,2-dichloro-1-(3,4-dimethyl-5-nitrophenyl)ethenyl]-1,2-dimethyl-3-nitrobenzene?
5-[2,2-dichloro-1-(3,4-dimethyl-5-nitrophenyl)ethenyl]-1,2-dimethyl-3-nitrobenzene has a molecular weight of 395.24 g/mol, XLogP of 5.93, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2,2-dichloro-1-(3,4-dimethyl-5-nitrophenyl)ethenyl]-1,2-dimethyl-3-nitrobenzene is sourced from PubChem (CID 4231789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).