1-chloro-4-[(E)-2-nitrobut-1-enyl]benzene

C10H10ClNO2 — CID 5354640

IUPAC1-chloro-4-[(E)-2-nitrobut-1-enyl]benzene
SMILESCC/C(=C\c1ccc(Cl)cc1)[N+](=O)[O-]
InChIInChI=1S/C10H10ClNO2/c1-2-10(12(13)14)7-8-3-5-9(11)6-4-8/h3-7H,2H2,1H3/b10-7+
InChIKeyRKBUYMHZOVVQJR-JXMROGBWSA-N
MW211.65 g/mol
LogP3.37
Rot. Bonds3

About 1-chloro-4-[(E)-2-nitrobut-1-enyl]benzene

1-chloro-4-[(E)-2-nitrobut-1-enyl]benzene (PubChem CID 5354640) has the molecular formula C10H10ClNO2 and a molecular weight of 211.65 g/mol. Its IUPAC name is 1-chloro-4-[(E)-2-nitrobut-1-enyl]benzene.

Molecular Properties

Compound Name1-chloro-4-[(E)-2-nitrobut-1-enyl]benzene
PubChem CID5354640
Molecular FormulaC10H10ClNO2
Molecular Weight211.65 g/mol
Exact Mass211.04
IUPAC Name1-chloro-4-[(E)-2-nitrobut-1-enyl]benzene
SMILESCC/C(=C\c1ccc(Cl)cc1)[N+](=O)[O-]
InChIInChI=1S/C10H10ClNO2/c1-2-10(12(13)14)7-8-3-5-9(11)6-4-8/h3-7H,2H2,1H3/b10-7+
InChIKeyRKBUYMHZOVVQJR-JXMROGBWSA-N
XLogP3.37
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.65
LogP ≤ 53.37
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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Frequently Asked Questions

What is the IUPAC name of 1-chloro-4-[(E)-2-nitrobut-1-enyl]benzene?
The IUPAC name of 1-chloro-4-[(E)-2-nitrobut-1-enyl]benzene (CID 5354640) is 1-chloro-4-[(E)-2-nitrobut-1-enyl]benzene.
What is the SMILES notation for 1-chloro-4-[(E)-2-nitrobut-1-enyl]benzene?
The canonical SMILES for 1-chloro-4-[(E)-2-nitrobut-1-enyl]benzene is CC/C(=C\c1ccc(Cl)cc1)[N+](=O)[O-].
What is the InChIKey of 1-chloro-4-[(E)-2-nitrobut-1-enyl]benzene?
The InChIKey is RKBUYMHZOVVQJR-JXMROGBWSA-N. The full InChI is InChI=1S/C10H10ClNO2/c1-2-10(12(13)14)7-8-3-5-9(11)6-4-8/h3-7H,2H2,1H3/b10-7+.
What are the key properties of 1-chloro-4-[(E)-2-nitrobut-1-enyl]benzene?
1-chloro-4-[(E)-2-nitrobut-1-enyl]benzene has a molecular weight of 211.65 g/mol, XLogP of 3.37, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-4-[(E)-2-nitrobut-1-enyl]benzene is sourced from PubChem (CID 5354640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).