N-(2-chloro-4-nitrophenyl)-3-methylbutanamide

C11H13ClN2O3 — CID 2888910

IUPACN-(2-chloro-4-nitrophenyl)-3-methylbutanamide
SMILESCC(C)CC(=O)Nc1ccc([N+](=O)[O-])cc1Cl
InChIInChI=1S/C11H13ClN2O3/c1-7(2)5-11(15)13-10-4-3-8(14(16)17)6-9(10)12/h3-4,6-7H,5H2,1-2H3,(H,13,15)
InChIKeyFJVOLILKUDLMGP-UHFFFAOYSA-N
MW256.69 g/mol
LogP3.23
Rot. Bonds4

About N-(2-chloro-4-nitrophenyl)-3-methylbutanamide

N-(2-chloro-4-nitrophenyl)-3-methylbutanamide (PubChem CID 2888910) has the molecular formula C11H13ClN2O3 and a molecular weight of 256.69 g/mol. Its IUPAC name is N-(2-chloro-4-nitrophenyl)-3-methylbutanamide.

Molecular Properties

Compound NameN-(2-chloro-4-nitrophenyl)-3-methylbutanamide
PubChem CID2888910
Molecular FormulaC11H13ClN2O3
Molecular Weight256.69 g/mol
Exact Mass256.06
IUPAC NameN-(2-chloro-4-nitrophenyl)-3-methylbutanamide
SMILESCC(C)CC(=O)Nc1ccc([N+](=O)[O-])cc1Cl
InChIInChI=1S/C11H13ClN2O3/c1-7(2)5-11(15)13-10-4-3-8(14(16)17)6-9(10)12/h3-4,6-7H,5H2,1-2H3,(H,13,15)
InChIKeyFJVOLILKUDLMGP-UHFFFAOYSA-N
XLogP3.23
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.69
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 N-(2-chloro-4-nitrophenyl)-3-methylbutanamide?
The IUPAC name of N-(2-chloro-4-nitrophenyl)-3-methylbutanamide (CID 2888910) is N-(2-chloro-4-nitrophenyl)-3-methylbutanamide.
What is the SMILES notation for N-(2-chloro-4-nitrophenyl)-3-methylbutanamide?
The canonical SMILES for N-(2-chloro-4-nitrophenyl)-3-methylbutanamide is CC(C)CC(=O)Nc1ccc([N+](=O)[O-])cc1Cl.
What is the InChIKey of N-(2-chloro-4-nitrophenyl)-3-methylbutanamide?
The InChIKey is FJVOLILKUDLMGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13ClN2O3/c1-7(2)5-11(15)13-10-4-3-8(14(16)17)6-9(10)12/h3-4,6-7H,5H2,1-2H3,(H,13,15).
What are the key properties of N-(2-chloro-4-nitrophenyl)-3-methylbutanamide?
N-(2-chloro-4-nitrophenyl)-3-methylbutanamide has a molecular weight of 256.69 g/mol, XLogP of 3.23, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloro-4-nitrophenyl)-3-methylbutanamide is sourced from PubChem (CID 2888910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).