N-butan-2-yl-3-chloro-4-nitrobenzamide

C11H13ClN2O3 — CID 2931962

IUPACN-butan-2-yl-3-chloro-4-nitrobenzamide
SMILESCCC(C)NC(=O)c1ccc([N+](=O)[O-])c(Cl)c1
InChIInChI=1S/C11H13ClN2O3/c1-3-7(2)13-11(15)8-4-5-10(14(16)17)9(12)6-8/h4-7H,3H2,1-2H3,(H,13,15)
InChIKeyOFNQQYOVWYZXBA-UHFFFAOYSA-N
MW256.69 g/mol
LogP2.78
Rot. Bonds4

About N-butan-2-yl-3-chloro-4-nitrobenzamide

N-butan-2-yl-3-chloro-4-nitrobenzamide (PubChem CID 2931962) has the molecular formula C11H13ClN2O3 and a molecular weight of 256.69 g/mol. Its IUPAC name is N-butan-2-yl-3-chloro-4-nitrobenzamide.

Molecular Properties

Compound NameN-butan-2-yl-3-chloro-4-nitrobenzamide
PubChem CID2931962
Molecular FormulaC11H13ClN2O3
Molecular Weight256.69 g/mol
Exact Mass256.06
IUPAC NameN-butan-2-yl-3-chloro-4-nitrobenzamide
SMILESCCC(C)NC(=O)c1ccc([N+](=O)[O-])c(Cl)c1
InChIInChI=1S/C11H13ClN2O3/c1-3-7(2)13-11(15)8-4-5-10(14(16)17)9(12)6-8/h4-7H,3H2,1-2H3,(H,13,15)
InChIKeyOFNQQYOVWYZXBA-UHFFFAOYSA-N
XLogP2.78
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 ≤ 52.78
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-butan-2-yl-3-chloro-4-nitrobenzamide?
The IUPAC name of N-butan-2-yl-3-chloro-4-nitrobenzamide (CID 2931962) is N-butan-2-yl-3-chloro-4-nitrobenzamide.
What is the SMILES notation for N-butan-2-yl-3-chloro-4-nitrobenzamide?
The canonical SMILES for N-butan-2-yl-3-chloro-4-nitrobenzamide is CCC(C)NC(=O)c1ccc([N+](=O)[O-])c(Cl)c1.
What is the InChIKey of N-butan-2-yl-3-chloro-4-nitrobenzamide?
The InChIKey is OFNQQYOVWYZXBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13ClN2O3/c1-3-7(2)13-11(15)8-4-5-10(14(16)17)9(12)6-8/h4-7H,3H2,1-2H3,(H,13,15).
What are the key properties of N-butan-2-yl-3-chloro-4-nitrobenzamide?
N-butan-2-yl-3-chloro-4-nitrobenzamide has a molecular weight of 256.69 g/mol, XLogP of 2.78, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-butan-2-yl-3-chloro-4-nitrobenzamide is sourced from PubChem (CID 2931962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).