4-chloro-2-(2-methylprop-2-enoxy)-5-nitrobenzamide

C11H11ClN2O4 — CID 156695367

IUPAC4-chloro-2-(2-methylprop-2-enoxy)-5-nitrobenzamide
SMILESC=C(C)COc1cc(Cl)c([N+](=O)[O-])cc1C(N)=O
InChIInChI=1S/C11H11ClN2O4/c1-6(2)5-18-10-4-8(12)9(14(16)17)3-7(10)11(13)15/h3-4H,1,5H2,2H3,(H2,13,15)
InChIKeyQEHFFUVSQVDOHR-UHFFFAOYSA-N
MW270.67 g/mol
LogP2.30
Rot. Bonds5

About 4-chloro-2-(2-methylprop-2-enoxy)-5-nitrobenzamide

4-chloro-2-(2-methylprop-2-enoxy)-5-nitrobenzamide (PubChem CID 156695367) has the molecular formula C11H11ClN2O4 and a molecular weight of 270.67 g/mol. Its IUPAC name is 4-chloro-2-(2-methylprop-2-enoxy)-5-nitrobenzamide.

Molecular Properties

Compound Name4-chloro-2-(2-methylprop-2-enoxy)-5-nitrobenzamide
PubChem CID156695367
Molecular FormulaC11H11ClN2O4
Molecular Weight270.67 g/mol
Exact Mass270.04
IUPAC Name4-chloro-2-(2-methylprop-2-enoxy)-5-nitrobenzamide
SMILESC=C(C)COc1cc(Cl)c([N+](=O)[O-])cc1C(N)=O
InChIInChI=1S/C11H11ClN2O4/c1-6(2)5-18-10-4-8(12)9(14(16)17)3-7(10)11(13)15/h3-4H,1,5H2,2H3,(H2,13,15)
InChIKeyQEHFFUVSQVDOHR-UHFFFAOYSA-N
XLogP2.30
TPSA95.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.67
LogP ≤ 52.30
H-Bond Donors ≤ 51
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-chloro-4-(2-methylpropoxy)-5-nitrobenzamide
CID 112756919
2-chloro-4-(2-methylprop-2-enoxy)-1-nitrobenzene
CID 78977095
4-chloro-1-(2-methylprop-2-enoxy)-2-nitrobenzene
CID 46850457
2-chloro-4-iodo-5-nitrobenzamide
CID 171004738
4,5-dichloro-2-nitrobenzamide
CID 69073651
2-methylprop-2-enyl 2-[(4-chloro-3-nitrobenzoyl)amino]acetate
CID 18285898
2-chloro-5-iodo-4-nitrobenzamide
CID 171004893
2-methyl-4-(2-methylprop-2-enoxy)-5-nitrobenzenesulfonamide
CID 82921708
2-methylprop-2-enyl 4-methoxy-2-nitrobenzoate
CID 125486354
2-(2-methylprop-2-enoxy)-6-nitrobenzoic acid
CID 107341177
4-amino-5-nitrobenzene-1,2-dicarboxamide
CID 146673880
2-chloro-4,5-diethoxybenzamide
CID 82268164

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-(2-methylprop-2-enoxy)-5-nitrobenzamide?
The IUPAC name of 4-chloro-2-(2-methylprop-2-enoxy)-5-nitrobenzamide (CID 156695367) is 4-chloro-2-(2-methylprop-2-enoxy)-5-nitrobenzamide.
What is the SMILES notation for 4-chloro-2-(2-methylprop-2-enoxy)-5-nitrobenzamide?
The canonical SMILES for 4-chloro-2-(2-methylprop-2-enoxy)-5-nitrobenzamide is C=C(C)COc1cc(Cl)c([N+](=O)[O-])cc1C(N)=O.
What is the InChIKey of 4-chloro-2-(2-methylprop-2-enoxy)-5-nitrobenzamide?
The InChIKey is QEHFFUVSQVDOHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11ClN2O4/c1-6(2)5-18-10-4-8(12)9(14(16)17)3-7(10)11(13)15/h3-4H,1,5H2,2H3,(H2,13,15).
What are the key properties of 4-chloro-2-(2-methylprop-2-enoxy)-5-nitrobenzamide?
4-chloro-2-(2-methylprop-2-enoxy)-5-nitrobenzamide has a molecular weight of 270.67 g/mol, XLogP of 2.30, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-(2-methylprop-2-enoxy)-5-nitrobenzamide is sourced from PubChem (CID 156695367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).