2-[(E)-2-[(E)-but-2-enoxy]ethenyl]-4-chloro-1-nitrobenzene

C12H12ClNO3 — CID 101388083

IUPAC2-[(E)-2-[(E)-but-2-enoxy]ethenyl]-4-chloro-1-nitrobenzene
SMILESC/C=C/CO/C=C/c1cc(Cl)ccc1[N+](=O)[O-]
InChIInChI=1S/C12H12ClNO3/c1-2-3-7-17-8-6-10-9-11(13)4-5-12(10)14(15)16/h2-6,8-9H,7H2,1H3/b3-2+,8-6+
InChIKeyUKVGAMMLOHUZLV-IQMDXYROSA-N
MW253.69 g/mol
LogP3.81
Rot. Bonds5

About 2-[(E)-2-[(E)-but-2-enoxy]ethenyl]-4-chloro-1-nitrobenzene

2-[(E)-2-[(E)-but-2-enoxy]ethenyl]-4-chloro-1-nitrobenzene (PubChem CID 101388083) has the molecular formula C12H12ClNO3 and a molecular weight of 253.69 g/mol. Its IUPAC name is 2-[(E)-2-[(E)-but-2-enoxy]ethenyl]-4-chloro-1-nitrobenzene.

Molecular Properties

Compound Name2-[(E)-2-[(E)-but-2-enoxy]ethenyl]-4-chloro-1-nitrobenzene
PubChem CID101388083
Molecular FormulaC12H12ClNO3
Molecular Weight253.69 g/mol
Exact Mass253.05
IUPAC Name2-[(E)-2-[(E)-but-2-enoxy]ethenyl]-4-chloro-1-nitrobenzene
SMILESC/C=C/CO/C=C/c1cc(Cl)ccc1[N+](=O)[O-]
InChIInChI=1S/C12H12ClNO3/c1-2-3-7-17-8-6-10-9-11(13)4-5-12(10)14(15)16/h2-6,8-9H,7H2,1H3/b3-2+,8-6+
InChIKeyUKVGAMMLOHUZLV-IQMDXYROSA-N
XLogP3.81
TPSA52.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.69
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[(E)-2-[(E)-but-2-enoxy]ethenyl]-1-chloro-3-nitrobenzene
CID 101388082
3-(5-chloro-2-nitrophenyl)-N-methylprop-2-en-1-amine
CID 169473983
(E)-4-(5-chloro-2-nitrophenyl)but-3-en-2-ol
CID 5363193
4-chloro-2-nitro-1-[(E)-prop-1-enyl]benzene
CID 57056957
3-(5-chloro-2-nitrophenyl)prop-2-enoic acid
CID 602317
(Z)-3-(5-chloro-2-nitrophenyl)prop-2-enoic acid
CID 97115039
1-(5-chloro-2-nitrophenyl)-N-methoxymethanimine
CID 141425579
(E)-3-(5-chloro-2-nitrophenyl)-1-phenylprop-2-en-1-one
CID 10732055
3-[(E)-2-(5-chloro-2-nitrophenyl)ethenyl]-2-methoxyquinoline
CID 11405090
[(E)-but-2-enyl] 4-chloro-3-nitrobenzoate
CID 55449065
(E)-3-(5-chloro-2-nitrophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]prop-2-enoic acid
CID 177311265
1-[2-(4-chloro-2-nitrophenyl)ethenyl]-4-methyl-2-nitrobenzene
CID 54507727

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-2-[(E)-but-2-enoxy]ethenyl]-4-chloro-1-nitrobenzene?
The IUPAC name of 2-[(E)-2-[(E)-but-2-enoxy]ethenyl]-4-chloro-1-nitrobenzene (CID 101388083) is 2-[(E)-2-[(E)-but-2-enoxy]ethenyl]-4-chloro-1-nitrobenzene.
What is the SMILES notation for 2-[(E)-2-[(E)-but-2-enoxy]ethenyl]-4-chloro-1-nitrobenzene?
The canonical SMILES for 2-[(E)-2-[(E)-but-2-enoxy]ethenyl]-4-chloro-1-nitrobenzene is C/C=C/CO/C=C/c1cc(Cl)ccc1[N+](=O)[O-].
What is the InChIKey of 2-[(E)-2-[(E)-but-2-enoxy]ethenyl]-4-chloro-1-nitrobenzene?
The InChIKey is UKVGAMMLOHUZLV-IQMDXYROSA-N. The full InChI is InChI=1S/C12H12ClNO3/c1-2-3-7-17-8-6-10-9-11(13)4-5-12(10)14(15)16/h2-6,8-9H,7H2,1H3/b3-2+,8-6+.
What are the key properties of 2-[(E)-2-[(E)-but-2-enoxy]ethenyl]-4-chloro-1-nitrobenzene?
2-[(E)-2-[(E)-but-2-enoxy]ethenyl]-4-chloro-1-nitrobenzene has a molecular weight of 253.69 g/mol, XLogP of 3.81, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-2-[(E)-but-2-enoxy]ethenyl]-4-chloro-1-nitrobenzene is sourced from PubChem (CID 101388083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).