1-tert-butyl-4-(2-nitro-2-phenylethenyl)benzene

C18H19NO2 — CID 76996214

IUPAC1-tert-butyl-4-(2-nitro-2-phenylethenyl)benzene
SMILESCC(C)(C)c1ccc(C=C(c2ccccc2)[N+](=O)[O-])cc1
InChIInChI=1S/C18H19NO2/c1-18(2,3)16-11-9-14(10-12-16)13-17(19(20)21)15-7-5-4-6-8-15/h4-13H,1-3H3
InChIKeyILCGMRPKHDGDGY-UHFFFAOYSA-N
MW281.36 g/mol
LogP4.76
Rot. Bonds3

About 1-tert-butyl-4-(2-nitro-2-phenylethenyl)benzene

1-tert-butyl-4-(2-nitro-2-phenylethenyl)benzene (PubChem CID 76996214) has the molecular formula C18H19NO2 and a molecular weight of 281.36 g/mol. Its IUPAC name is 1-tert-butyl-4-(2-nitro-2-phenylethenyl)benzene.

Molecular Properties

Compound Name1-tert-butyl-4-(2-nitro-2-phenylethenyl)benzene
PubChem CID76996214
Molecular FormulaC18H19NO2
Molecular Weight281.36 g/mol
Exact Mass281.14
IUPAC Name1-tert-butyl-4-(2-nitro-2-phenylethenyl)benzene
SMILESCC(C)(C)c1ccc(C=C(c2ccccc2)[N+](=O)[O-])cc1
InChIInChI=1S/C18H19NO2/c1-18(2,3)16-11-9-14(10-12-16)13-17(19(20)21)15-7-5-4-6-8-15/h4-13H,1-3H3
InChIKeyILCGMRPKHDGDGY-UHFFFAOYSA-N
XLogP4.76
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.36
LogP ≤ 54.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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

[(Z)-2-nitro-2-phenylethenyl]benzene
CID 2818500
4-(2-nitro-2-phenylethenyl)aniline
CID 54368133
4-(2-nitro-2-phenylethenyl)benzene-1,2-diol
CID 76948542
1-ethoxy-4-(2-nitro-2-phenylethenyl)benzene
CID 76948521
2-methyl-5-[(E)-2-nitro-2-phenylethenyl]pyridine
CID 104823179
1-tert-butyl-4-[(E)-2-phenylprop-1-enyl]benzene
CID 156672934
(Z)-3-(4-tert-butylphenyl)-2-phenylprop-2-enoic acid
CID 43344010
2-chloro-1-methoxy-4-(2-nitro-2-phenylethenyl)benzene
CID 77052850
1-chloro-2-nitro-4-(2-nitro-2-phenylethenyl)benzene
CID 76948503
1,2-bis(1-nitro-2-phenylethenyl)benzene
CID 154163750
(Z)-4-nitro-4-phenylbut-3-en-2-one
CID 6439839
3-nitro-3-phenylprop-2-enoic acid
CID 54438335

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-4-(2-nitro-2-phenylethenyl)benzene?
The IUPAC name of 1-tert-butyl-4-(2-nitro-2-phenylethenyl)benzene (CID 76996214) is 1-tert-butyl-4-(2-nitro-2-phenylethenyl)benzene.
What is the SMILES notation for 1-tert-butyl-4-(2-nitro-2-phenylethenyl)benzene?
The canonical SMILES for 1-tert-butyl-4-(2-nitro-2-phenylethenyl)benzene is CC(C)(C)c1ccc(C=C(c2ccccc2)[N+](=O)[O-])cc1.
What is the InChIKey of 1-tert-butyl-4-(2-nitro-2-phenylethenyl)benzene?
The InChIKey is ILCGMRPKHDGDGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19NO2/c1-18(2,3)16-11-9-14(10-12-16)13-17(19(20)21)15-7-5-4-6-8-15/h4-13H,1-3H3.
What are the key properties of 1-tert-butyl-4-(2-nitro-2-phenylethenyl)benzene?
1-tert-butyl-4-(2-nitro-2-phenylethenyl)benzene has a molecular weight of 281.36 g/mol, XLogP of 4.76, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-4-(2-nitro-2-phenylethenyl)benzene is sourced from PubChem (CID 76996214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).