1-[(E)-2-(4-chloro-2-nitrophenyl)ethenyl]-4-methyl-2-nitrobenzene

C15H11ClN2O4 — CID 21446805

IUPAC1-[(E)-2-(4-chloro-2-nitrophenyl)ethenyl]-4-methyl-2-nitrobenzene
SMILESCc1ccc(/C=C/c2ccc(Cl)cc2[N+](=O)[O-])c([N+](=O)[O-])c1
InChIInChI=1S/C15H11ClN2O4/c1-10-2-3-11(14(8-10)17(19)20)4-5-12-6-7-13(16)9-15(12)18(21)22/h2-9H,1H3/b5-4+
InChIKeyYGXJFCCNWHDEEQ-SNAWJCMRSA-N
MW318.72 g/mol
LogP4.64
Rot. Bonds4

About 1-[(E)-2-(4-chloro-2-nitrophenyl)ethenyl]-4-methyl-2-nitrobenzene

1-[(E)-2-(4-chloro-2-nitrophenyl)ethenyl]-4-methyl-2-nitrobenzene (PubChem CID 21446805) has the molecular formula C15H11ClN2O4 and a molecular weight of 318.72 g/mol. Its IUPAC name is 1-[(E)-2-(4-chloro-2-nitrophenyl)ethenyl]-4-methyl-2-nitrobenzene.

Molecular Properties

Compound Name1-[(E)-2-(4-chloro-2-nitrophenyl)ethenyl]-4-methyl-2-nitrobenzene
PubChem CID21446805
Molecular FormulaC15H11ClN2O4
Molecular Weight318.72 g/mol
Exact Mass318.04
IUPAC Name1-[(E)-2-(4-chloro-2-nitrophenyl)ethenyl]-4-methyl-2-nitrobenzene
SMILESCc1ccc(/C=C/c2ccc(Cl)cc2[N+](=O)[O-])c([N+](=O)[O-])c1
InChIInChI=1S/C15H11ClN2O4/c1-10-2-3-11(14(8-10)17(19)20)4-5-12-6-7-13(16)9-15(12)18(21)22/h2-9H,1H3/b5-4+
InChIKeyYGXJFCCNWHDEEQ-SNAWJCMRSA-N
XLogP4.64
TPSA86.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.72
LogP ≤ 54.64
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'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Related Compounds

1-[2-(4-chloro-2-nitrophenyl)ethenyl]-4-methyl-2-nitrobenzene
CID 54507727
4-chloro-2-nitro-1-[(E)-prop-1-enyl]benzene
CID 57056957
1-[(E)-2-(2-bromophenyl)ethenyl]-4-chloro-2-nitrobenzene
CID 10712090
1-[2-(2-bromophenyl)ethenyl]-4-methyl-2-nitrobenzene
CID 818054
4-[2-(4-chloro-2-nitrophenyl)ethenyl]-N,N-dimethylaniline
CID 73186903
4-chloro-2-[(E)-2-(2,4-dinitrophenyl)ethenyl]phenol
CID 6083825
2,4-bis[2-(2,4-dichlorophenyl)ethenyl]-1,3,5-trinitrobenzene
CID 141365640
1-(5-chloro-2-nitrophenoxy)-4-methyl-2-nitrobenzene
CID 133389386
1-[(E)-2-(2,4-dinitrophenyl)ethenyl]-2,4-dinitrobenzene
CID 6106908
(4-methyl-2-nitrophenyl) 4-chloro-2-nitrobenzoate
CID 2725615
1,4-dimethyl-2-nitrobenzene
CID 20849377
1-(4-chlorophenyl)sulfanyl-4-methyl-2-nitrobenzene
CID 91875621

Frequently Asked Questions

What is the IUPAC name of 1-[(E)-2-(4-chloro-2-nitrophenyl)ethenyl]-4-methyl-2-nitrobenzene?
The IUPAC name of 1-[(E)-2-(4-chloro-2-nitrophenyl)ethenyl]-4-methyl-2-nitrobenzene (CID 21446805) is 1-[(E)-2-(4-chloro-2-nitrophenyl)ethenyl]-4-methyl-2-nitrobenzene.
What is the SMILES notation for 1-[(E)-2-(4-chloro-2-nitrophenyl)ethenyl]-4-methyl-2-nitrobenzene?
The canonical SMILES for 1-[(E)-2-(4-chloro-2-nitrophenyl)ethenyl]-4-methyl-2-nitrobenzene is Cc1ccc(/C=C/c2ccc(Cl)cc2[N+](=O)[O-])c([N+](=O)[O-])c1.
What is the InChIKey of 1-[(E)-2-(4-chloro-2-nitrophenyl)ethenyl]-4-methyl-2-nitrobenzene?
The InChIKey is YGXJFCCNWHDEEQ-SNAWJCMRSA-N. The full InChI is InChI=1S/C15H11ClN2O4/c1-10-2-3-11(14(8-10)17(19)20)4-5-12-6-7-13(16)9-15(12)18(21)22/h2-9H,1H3/b5-4+.
What are the key properties of 1-[(E)-2-(4-chloro-2-nitrophenyl)ethenyl]-4-methyl-2-nitrobenzene?
1-[(E)-2-(4-chloro-2-nitrophenyl)ethenyl]-4-methyl-2-nitrobenzene has a molecular weight of 318.72 g/mol, XLogP of 4.64, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-2-(4-chloro-2-nitrophenyl)ethenyl]-4-methyl-2-nitrobenzene is sourced from PubChem (CID 21446805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).