1-butyl-4-(2-nitroethenyl)benzene

C12H15NO2 — CID 66707720

IUPAC1-butyl-4-(2-nitroethenyl)benzene
SMILESCCCCc1ccc(C=C[N+](=O)[O-])cc1
InChIInChI=1S/C12H15NO2/c1-2-3-4-11-5-7-12(8-6-11)9-10-13(14)15/h5-10H,2-4H2,1H3
InChIKeyXEBMZIRTIDVMCA-UHFFFAOYSA-N
MW205.26 g/mol
LogP3.28
Rot. Bonds5

About 1-butyl-4-(2-nitroethenyl)benzene

1-butyl-4-(2-nitroethenyl)benzene (PubChem CID 66707720) has the molecular formula C12H15NO2 and a molecular weight of 205.26 g/mol. Its IUPAC name is 1-butyl-4-(2-nitroethenyl)benzene.

Molecular Properties

Compound Name1-butyl-4-(2-nitroethenyl)benzene
PubChem CID66707720
Molecular FormulaC12H15NO2
Molecular Weight205.26 g/mol
Exact Mass205.11
IUPAC Name1-butyl-4-(2-nitroethenyl)benzene
SMILESCCCCc1ccc(C=C[N+](=O)[O-])cc1
InChIInChI=1S/C12H15NO2/c1-2-3-4-11-5-7-12(8-6-11)9-10-13(14)15/h5-10H,2-4H2,1H3
InChIKeyXEBMZIRTIDVMCA-UHFFFAOYSA-N
XLogP3.28
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.26
LogP ≤ 53.28
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'}

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Related Compounds

1-ethyl-4-[(E)-2-nitroethenyl]benzene
CID 50853072
1-butyl-4-[(Z)-2-(4-nitrophenyl)ethenyl]benzene
CID 59899422
1-(methoxymethyl)-4-(2-nitroethenyl)benzene
CID 77098902
3-(4-butylphenyl)prop-2-enal
CID 20981088
1-butyl-4-[(E)-2-phenylethenyl]benzene
CID 100931442
N,N-diethyl-4-[(Z)-2-nitroethenyl]aniline
CID 23774723
1-butyl-4-[2-[4-[4-[2-(4-butylphenyl)ethenyl]phenyl]sulfanylphenyl]ethenyl]benzene
CID 72543235
1-butyl-4-[2-[4-[2-[4-[2-(4-butylphenyl)ethenyl]phenyl]ethynyl]phenyl]ethenyl]benzene
CID 72534288
1-decyl-4-[4-(4-octylphenyl)buta-1,3-dienyl]benzene
CID 173328821
(E)-4-(4-butylphenyl)but-3-enoic acid
CID 95442446
4-[(Z)-2-nitroethenyl]phenol
CID 15311368
1-nitro-4-[(Z)-2-nitroethenyl]benzene
CID 19165773

Frequently Asked Questions

What is the IUPAC name of 1-butyl-4-(2-nitroethenyl)benzene?
The IUPAC name of 1-butyl-4-(2-nitroethenyl)benzene (CID 66707720) is 1-butyl-4-(2-nitroethenyl)benzene.
What is the SMILES notation for 1-butyl-4-(2-nitroethenyl)benzene?
The canonical SMILES for 1-butyl-4-(2-nitroethenyl)benzene is CCCCc1ccc(C=C[N+](=O)[O-])cc1.
What is the InChIKey of 1-butyl-4-(2-nitroethenyl)benzene?
The InChIKey is XEBMZIRTIDVMCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO2/c1-2-3-4-11-5-7-12(8-6-11)9-10-13(14)15/h5-10H,2-4H2,1H3.
What are the key properties of 1-butyl-4-(2-nitroethenyl)benzene?
1-butyl-4-(2-nitroethenyl)benzene has a molecular weight of 205.26 g/mol, XLogP of 3.28, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-4-(2-nitroethenyl)benzene is sourced from PubChem (CID 66707720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).