2-(2-methylbutyl)-4-nitrobenzamide

C12H16N2O3 — CID 151607264

IUPAC2-(2-methylbutyl)-4-nitrobenzamide
SMILESCCC(C)Cc1cc([N+](=O)[O-])ccc1C(N)=O
InChIInChI=1S/C12H16N2O3/c1-3-8(2)6-9-7-10(14(16)17)4-5-11(9)12(13)15/h4-5,7-8H,3,6H2,1-2H3,(H2,13,15)
InChIKeyQLTAAOOHNAUHFH-UHFFFAOYSA-N
MW236.27 g/mol
LogP2.28
Rot. Bonds5

About 2-(2-methylbutyl)-4-nitrobenzamide

2-(2-methylbutyl)-4-nitrobenzamide (PubChem CID 151607264) has the molecular formula C12H16N2O3 and a molecular weight of 236.27 g/mol. Its IUPAC name is 2-(2-methylbutyl)-4-nitrobenzamide.

Molecular Properties

Compound Name2-(2-methylbutyl)-4-nitrobenzamide
PubChem CID151607264
Molecular FormulaC12H16N2O3
Molecular Weight236.27 g/mol
Exact Mass236.12
IUPAC Name2-(2-methylbutyl)-4-nitrobenzamide
SMILESCCC(C)Cc1cc([N+](=O)[O-])ccc1C(N)=O
InChIInChI=1S/C12H16N2O3/c1-3-8(2)6-9-7-10(14(16)17)4-5-11(9)12(13)15/h4-5,7-8H,3,6H2,1-2H3,(H2,13,15)
InChIKeyQLTAAOOHNAUHFH-UHFFFAOYSA-N
XLogP2.28
TPSA86.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.27
LogP ≤ 52.28
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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Related Compounds

2-ethyl-4-nitrobenzamide
CID 22004501
2-chloro-N-ethyl-N-(2-methylbutyl)-4-nitrobenzamide
CID 79480486
2-aminooxy-5-nitrobenzamide
CID 79421918
sodium;2-carbamoyl-5-nitrobenzenesulfonic acid;hydride
CID 173084688
4-nitro-2-propylbenzoyl bromide
CID 22920954
1-[2-(chloromethyl)-4-nitrophenyl]propan-1-one
CID 131520811
2-(carboxymethyl)-4-nitrobenzoic acid
CID 7172025
N-ethyl-2-hydrazinyl-N-(2-methylbutyl)-5-nitrobenzamide
CID 79482467
[2-[ethyl(2-methylbutyl)amino]-5-nitrophenyl]methanol
CID 79477661
2-[2-(aminomethyl)-4-nitrophenoxy]butanamide
CID 62899446
2-morpholin-4-yl-4-nitrobenzamide
CID 118024291
2-butan-2-yloxycarbonyl-5-nitrobenzoic acid
CID 70631591

Frequently Asked Questions

What is the IUPAC name of 2-(2-methylbutyl)-4-nitrobenzamide?
The IUPAC name of 2-(2-methylbutyl)-4-nitrobenzamide (CID 151607264) is 2-(2-methylbutyl)-4-nitrobenzamide.
What is the SMILES notation for 2-(2-methylbutyl)-4-nitrobenzamide?
The canonical SMILES for 2-(2-methylbutyl)-4-nitrobenzamide is CCC(C)Cc1cc([N+](=O)[O-])ccc1C(N)=O.
What is the InChIKey of 2-(2-methylbutyl)-4-nitrobenzamide?
The InChIKey is QLTAAOOHNAUHFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O3/c1-3-8(2)6-9-7-10(14(16)17)4-5-11(9)12(13)15/h4-5,7-8H,3,6H2,1-2H3,(H2,13,15).
What are the key properties of 2-(2-methylbutyl)-4-nitrobenzamide?
2-(2-methylbutyl)-4-nitrobenzamide has a molecular weight of 236.27 g/mol, XLogP of 2.28, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methylbutyl)-4-nitrobenzamide is sourced from PubChem (CID 151607264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).