1-chloro-2-nitro-4-(2-nitro-2-phenylethenyl)benzene

C14H9ClN2O4 — CID 76948503

IUPAC1-chloro-2-nitro-4-(2-nitro-2-phenylethenyl)benzene
SMILESO=[N+]([O-])C(=Cc1ccc(Cl)c([N+](=O)[O-])c1)c1ccccc1
InChIInChI=1S/C14H9ClN2O4/c15-12-7-6-10(9-14(12)17(20)21)8-13(16(18)19)11-4-2-1-3-5-11/h1-9H
InChIKeyXBGGGQVFDRBLMG-UHFFFAOYSA-N
MW304.69 g/mol
LogP4.02
Rot. Bonds4

About 1-chloro-2-nitro-4-(2-nitro-2-phenylethenyl)benzene

1-chloro-2-nitro-4-(2-nitro-2-phenylethenyl)benzene (PubChem CID 76948503) has the molecular formula C14H9ClN2O4 and a molecular weight of 304.69 g/mol. Its IUPAC name is 1-chloro-2-nitro-4-(2-nitro-2-phenylethenyl)benzene.

Molecular Properties

Compound Name1-chloro-2-nitro-4-(2-nitro-2-phenylethenyl)benzene
PubChem CID76948503
Molecular FormulaC14H9ClN2O4
Molecular Weight304.69 g/mol
Exact Mass304.03
IUPAC Name1-chloro-2-nitro-4-(2-nitro-2-phenylethenyl)benzene
SMILESO=[N+]([O-])C(=Cc1ccc(Cl)c([N+](=O)[O-])c1)c1ccccc1
InChIInChI=1S/C14H9ClN2O4/c15-12-7-6-10(9-14(12)17(20)21)8-13(16(18)19)11-4-2-1-3-5-11/h1-9H
InChIKeyXBGGGQVFDRBLMG-UHFFFAOYSA-N
XLogP4.02
TPSA86.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.69
LogP ≤ 54.02
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

2-chloro-1-methoxy-4-(2-nitro-2-phenylethenyl)benzene
CID 77052850
[(Z)-2-nitro-2-phenylethenyl]benzene
CID 2818500
4-(2-nitro-2-phenylethenyl)benzene-1,2-diol
CID 76948542
(E)-3-(4-chloro-3-nitrophenyl)-2-methylprop-2-enoic acid
CID 67273079
4-(2-nitro-2-phenylethenyl)aniline
CID 54368133
(Z)-2-(4-aminophenyl)-3-(4-chloro-3-nitrophenyl)prop-2-enoic acid
CID 112721123
(Z)-3-(4-chloro-3-nitrophenyl)-2-(3-methoxyphenyl)prop-2-enoic acid
CID 112721120
(2Z)-2-[(Z)-(4-chloro-3-nitrophenyl)methylidenehydrazinylidene]-1,2-diphenylethanone
CID 6906648
1-tert-butyl-4-(2-nitro-2-phenylethenyl)benzene
CID 76996214
(E)-4-(4-chloro-3-nitrophenyl)-3-methylbut-3-en-2-ol
CID 103091050
(E)-3-(4-chloro-3-nitrophenyl)-2-(5-chlorothiophen-2-yl)prop-2-enoic acid
CID 112721134
N-[(E)-(4-chloro-3-nitrophenyl)methylideneamino]aniline
CID 13399292

Frequently Asked Questions

What is the IUPAC name of 1-chloro-2-nitro-4-(2-nitro-2-phenylethenyl)benzene?
The IUPAC name of 1-chloro-2-nitro-4-(2-nitro-2-phenylethenyl)benzene (CID 76948503) is 1-chloro-2-nitro-4-(2-nitro-2-phenylethenyl)benzene.
What is the SMILES notation for 1-chloro-2-nitro-4-(2-nitro-2-phenylethenyl)benzene?
The canonical SMILES for 1-chloro-2-nitro-4-(2-nitro-2-phenylethenyl)benzene is O=[N+]([O-])C(=Cc1ccc(Cl)c([N+](=O)[O-])c1)c1ccccc1.
What is the InChIKey of 1-chloro-2-nitro-4-(2-nitro-2-phenylethenyl)benzene?
The InChIKey is XBGGGQVFDRBLMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9ClN2O4/c15-12-7-6-10(9-14(12)17(20)21)8-13(16(18)19)11-4-2-1-3-5-11/h1-9H.
What are the key properties of 1-chloro-2-nitro-4-(2-nitro-2-phenylethenyl)benzene?
1-chloro-2-nitro-4-(2-nitro-2-phenylethenyl)benzene has a molecular weight of 304.69 g/mol, XLogP of 4.02, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-2-nitro-4-(2-nitro-2-phenylethenyl)benzene is sourced from PubChem (CID 76948503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).