3-[2-(2-chlorophenyl)ethenyl]-2,4,6-trinitroaniline

C14H9ClN4O6 — CID 141339597

IUPAC3-[2-(2-chlorophenyl)ethenyl]-2,4,6-trinitroaniline
SMILESNc1c([N+](=O)[O-])cc([N+](=O)[O-])c(C=Cc2ccccc2Cl)c1[N+](=O)[O-]
InChIInChI=1S/C14H9ClN4O6/c15-10-4-2-1-3-8(10)5-6-9-11(17(20)21)7-12(18(22)23)13(16)14(9)19(24)25/h1-7H,16H2
InChIKeyBPJIMCOJQKZNMI-UHFFFAOYSA-N
MW364.70 g/mol
LogP3.82
Rot. Bonds5

About 3-[2-(2-chlorophenyl)ethenyl]-2,4,6-trinitroaniline

3-[2-(2-chlorophenyl)ethenyl]-2,4,6-trinitroaniline (PubChem CID 141339597) has the molecular formula C14H9ClN4O6 and a molecular weight of 364.70 g/mol. Its IUPAC name is 3-[2-(2-chlorophenyl)ethenyl]-2,4,6-trinitroaniline.

Molecular Properties

Compound Name3-[2-(2-chlorophenyl)ethenyl]-2,4,6-trinitroaniline
PubChem CID141339597
Molecular FormulaC14H9ClN4O6
Molecular Weight364.70 g/mol
Exact Mass364.02
IUPAC Name3-[2-(2-chlorophenyl)ethenyl]-2,4,6-trinitroaniline
SMILESNc1c([N+](=O)[O-])cc([N+](=O)[O-])c(C=Cc2ccccc2Cl)c1[N+](=O)[O-]
InChIInChI=1S/C14H9ClN4O6/c15-10-4-2-1-3-8(10)5-6-9-11(17(20)21)7-12(18(22)23)13(16)14(9)19(24)25/h1-7H,16H2
InChIKeyBPJIMCOJQKZNMI-UHFFFAOYSA-N
XLogP3.82
TPSA155.44 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.70
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Related Compounds

3-[(E)-2-[4-[(E)-2-(3-amino-2,4,6-trinitrophenyl)ethenyl]phenyl]ethenyl]-2,4,6-trinitroaniline
CID 90467879
2,4-bis[2-(2,4-dichlorophenyl)ethenyl]-1,3,5-trinitrobenzene
CID 141365640
1-[(E)-2-(2-bromophenyl)ethenyl]-4-chloro-2-nitrobenzene
CID 10712090
1,5-dinitro-4-[(Z)-2-(2-nitrophenyl)ethenyl]-2-[(E)-2-(2-nitrophenyl)ethenyl]benzene
CID 95239992
2-[(E)-2-(2-nitrophenyl)ethenyl]aniline
CID 11053766
2-[2-(2-nitrophenyl)ethenyl]aniline
CID 53440979
1-[2-(2-bromophenyl)ethenyl]-4-methyl-2-nitrobenzene
CID 818054
2-(2-nitrophenyl)ethenesulfonyl chloride
CID 54483886
1-nitro-2,3-bis(2-phenylethenyl)benzene
CID 155903015
4,6-dichloro-2-nitrobenzene-1,3-diamine
CID 131861506
2-nitro-3-(2-phenylethenyl)aniline
CID 67709956
3,6-dichloro-2-nitroaniline
CID 3576459

Frequently Asked Questions

What is the IUPAC name of 3-[2-(2-chlorophenyl)ethenyl]-2,4,6-trinitroaniline?
The IUPAC name of 3-[2-(2-chlorophenyl)ethenyl]-2,4,6-trinitroaniline (CID 141339597) is 3-[2-(2-chlorophenyl)ethenyl]-2,4,6-trinitroaniline.
What is the SMILES notation for 3-[2-(2-chlorophenyl)ethenyl]-2,4,6-trinitroaniline?
The canonical SMILES for 3-[2-(2-chlorophenyl)ethenyl]-2,4,6-trinitroaniline is Nc1c([N+](=O)[O-])cc([N+](=O)[O-])c(C=Cc2ccccc2Cl)c1[N+](=O)[O-].
What is the InChIKey of 3-[2-(2-chlorophenyl)ethenyl]-2,4,6-trinitroaniline?
The InChIKey is BPJIMCOJQKZNMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9ClN4O6/c15-10-4-2-1-3-8(10)5-6-9-11(17(20)21)7-12(18(22)23)13(16)14(9)19(24)25/h1-7H,16H2.
What are the key properties of 3-[2-(2-chlorophenyl)ethenyl]-2,4,6-trinitroaniline?
3-[2-(2-chlorophenyl)ethenyl]-2,4,6-trinitroaniline has a molecular weight of 364.70 g/mol, XLogP of 3.82, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2-chlorophenyl)ethenyl]-2,4,6-trinitroaniline is sourced from PubChem (CID 141339597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).