2-chloro-4-(2-methylpropoxy)-5-nitrobenzamide

C11H13ClN2O4 — CID 112756919

IUPAC2-chloro-4-(2-methylpropoxy)-5-nitrobenzamide
SMILESCC(C)COc1cc(Cl)c(C(N)=O)cc1[N+](=O)[O-]
InChIInChI=1S/C11H13ClN2O4/c1-6(2)5-18-10-4-8(12)7(11(13)15)3-9(10)14(16)17/h3-4,6H,5H2,1-2H3,(H2,13,15)
InChIKeyTYZFHJHXKOUIGE-UHFFFAOYSA-N
MW272.69 g/mol
LogP2.38
Rot. Bonds5

About 2-chloro-4-(2-methylpropoxy)-5-nitrobenzamide

2-chloro-4-(2-methylpropoxy)-5-nitrobenzamide (PubChem CID 112756919) has the molecular formula C11H13ClN2O4 and a molecular weight of 272.69 g/mol. Its IUPAC name is 2-chloro-4-(2-methylpropoxy)-5-nitrobenzamide.

Molecular Properties

Compound Name2-chloro-4-(2-methylpropoxy)-5-nitrobenzamide
PubChem CID112756919
Molecular FormulaC11H13ClN2O4
Molecular Weight272.69 g/mol
Exact Mass272.06
IUPAC Name2-chloro-4-(2-methylpropoxy)-5-nitrobenzamide
SMILESCC(C)COc1cc(Cl)c(C(N)=O)cc1[N+](=O)[O-]
InChIInChI=1S/C11H13ClN2O4/c1-6(2)5-18-10-4-8(12)7(11(13)15)3-9(10)14(16)17/h3-4,6H,5H2,1-2H3,(H2,13,15)
InChIKeyTYZFHJHXKOUIGE-UHFFFAOYSA-N
XLogP2.38
TPSA95.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.69
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

ethyl 2-chloro-4-(2-methylpropoxy)-5-nitrobenzoate
CID 112756911
2-chloro-4-(2-methylpropoxy)-5-nitrobenzonitrile
CID 112756923
4-chloro-2-(2-methylprop-2-enoxy)-5-nitrobenzamide
CID 156695367
2-[4-(2-methylpropoxy)-3-nitrophenyl]ethanethioamide
CID 82152175
2-chloro-4-iodo-5-nitrobenzamide
CID 171004738
2-methyl-1-[4-(2-methylpropoxy)-3-nitrophenyl]propan-1-one
CID 82064102
(2R)-1-(4-chloro-2-nitrophenoxy)propan-2-ol
CID 106933009
2-chloro-5-iodo-4-nitrobenzamide
CID 171004893
1-[2-chloro-4-(difluoromethoxy)-5-nitrophenyl]ethanone
CID 171006601
2-chloro-4,5-diethoxybenzamide
CID 82268164
4,5-dichloro-2-nitrobenzamide
CID 69073651
2-methylpropyl 4-chloro-3,5-dinitrobenzoate
CID 3479605

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-(2-methylpropoxy)-5-nitrobenzamide?
The IUPAC name of 2-chloro-4-(2-methylpropoxy)-5-nitrobenzamide (CID 112756919) is 2-chloro-4-(2-methylpropoxy)-5-nitrobenzamide.
What is the SMILES notation for 2-chloro-4-(2-methylpropoxy)-5-nitrobenzamide?
The canonical SMILES for 2-chloro-4-(2-methylpropoxy)-5-nitrobenzamide is CC(C)COc1cc(Cl)c(C(N)=O)cc1[N+](=O)[O-].
What is the InChIKey of 2-chloro-4-(2-methylpropoxy)-5-nitrobenzamide?
The InChIKey is TYZFHJHXKOUIGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13ClN2O4/c1-6(2)5-18-10-4-8(12)7(11(13)15)3-9(10)14(16)17/h3-4,6H,5H2,1-2H3,(H2,13,15).
What are the key properties of 2-chloro-4-(2-methylpropoxy)-5-nitrobenzamide?
2-chloro-4-(2-methylpropoxy)-5-nitrobenzamide has a molecular weight of 272.69 g/mol, XLogP of 2.38, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-(2-methylpropoxy)-5-nitrobenzamide is sourced from PubChem (CID 112756919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).