[(E)-but-2-enyl] 4-chloro-3-nitrobenzoate

C11H10ClNO4 — CID 55449065

IUPAC[(E)-but-2-enyl] 4-chloro-3-nitrobenzoate
SMILESC/C=C/COC(=O)c1ccc(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C11H10ClNO4/c1-2-3-6-17-11(14)8-4-5-9(12)10(7-8)13(15)16/h2-5,7H,6H2,1H3/b3-2+
InChIKeyUNNOCCWHMOLEPP-NSCUHMNNSA-N
MW255.66 g/mol
LogP2.98
Rot. Bonds4

About [(E)-but-2-enyl] 4-chloro-3-nitrobenzoate

[(E)-but-2-enyl] 4-chloro-3-nitrobenzoate (PubChem CID 55449065) has the molecular formula C11H10ClNO4 and a molecular weight of 255.66 g/mol. Its IUPAC name is [(E)-but-2-enyl] 4-chloro-3-nitrobenzoate.

Molecular Properties

Compound Name[(E)-but-2-enyl] 4-chloro-3-nitrobenzoate
PubChem CID55449065
Molecular FormulaC11H10ClNO4
Molecular Weight255.66 g/mol
Exact Mass255.03
IUPAC Name[(E)-but-2-enyl] 4-chloro-3-nitrobenzoate
SMILESC/C=C/COC(=O)c1ccc(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C11H10ClNO4/c1-2-3-6-17-11(14)8-4-5-9(12)10(7-8)13(15)16/h2-5,7H,6H2,1H3/b3-2+
InChIKeyUNNOCCWHMOLEPP-NSCUHMNNSA-N
XLogP2.98
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.66
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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-O,4-O-bis[(E)-but-2-enyl] 1-O-[(Z)-but-2-enyl] benzene-1,2,4-tricarboxylate
CID 59119104
2-[2-(2-hydroxyethoxy)ethoxy]ethyl 4-chloro-3-nitrobenzoate
CID 72712613
[(1S,3R)-2,2-dichloro-3-[(4-chloro-3-nitrobenzoyl)oxymethyl]cyclopropyl]methyl 4-chloro-3-nitrobenzoate
CID 2129487
(3-methoxy-3-methylbutyl) 4-chloro-3-nitrobenzoate
CID 102978971
[2-(4-fluorophenyl)-2-oxoethyl] 4-chloro-3-nitrobenzoate
CID 2714915
2-(3-methoxypropoxy)ethyl 4-chloro-3-nitrobenzoate
CID 103181389
[(2R)-1-ethoxy-1-oxopropan-2-yl] 4-chloro-3-nitrobenzoate
CID 7035411
[2-oxo-2-(4-propylphenyl)ethyl] 4-chloro-3-nitrobenzoate
CID 7764857
4-chloro-3-nitrobenzoic acid;2-methoxyethanol;2-methoxyethyl 4-chloro-3-nitrobenzoate
CID 158238817
(3,4,5-trimethoxyphenyl)methyl 4-chloro-3-nitrobenzoate
CID 9095593
[2-(3,4-dimethoxyphenyl)-2-oxoethyl] 4-chloro-3-nitrobenzoate
CID 7471099
4-chloro-3-nitrobenzohydrazide
CID 3704353

Frequently Asked Questions

What is the IUPAC name of [(E)-but-2-enyl] 4-chloro-3-nitrobenzoate?
The IUPAC name of [(E)-but-2-enyl] 4-chloro-3-nitrobenzoate (CID 55449065) is [(E)-but-2-enyl] 4-chloro-3-nitrobenzoate.
What is the SMILES notation for [(E)-but-2-enyl] 4-chloro-3-nitrobenzoate?
The canonical SMILES for [(E)-but-2-enyl] 4-chloro-3-nitrobenzoate is C/C=C/COC(=O)c1ccc(Cl)c([N+](=O)[O-])c1.
What is the InChIKey of [(E)-but-2-enyl] 4-chloro-3-nitrobenzoate?
The InChIKey is UNNOCCWHMOLEPP-NSCUHMNNSA-N. The full InChI is InChI=1S/C11H10ClNO4/c1-2-3-6-17-11(14)8-4-5-9(12)10(7-8)13(15)16/h2-5,7H,6H2,1H3/b3-2+.
What are the key properties of [(E)-but-2-enyl] 4-chloro-3-nitrobenzoate?
[(E)-but-2-enyl] 4-chloro-3-nitrobenzoate has a molecular weight of 255.66 g/mol, XLogP of 2.98, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-but-2-enyl] 4-chloro-3-nitrobenzoate is sourced from PubChem (CID 55449065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).