N-(2-chloropropyl)-2-methyl-5-nitrobenzamide

C11H13ClN2O3 — CID 114296579

IUPACN-(2-chloropropyl)-2-methyl-5-nitrobenzamide
SMILESCc1ccc([N+](=O)[O-])cc1C(=O)NCC(C)Cl
InChIInChI=1S/C11H13ClN2O3/c1-7-3-4-9(14(16)17)5-10(7)11(15)13-6-8(2)12/h3-5,8H,6H2,1-2H3,(H,13,15)
InChIKeyGVECWZUSNILHCK-UHFFFAOYSA-N
MW256.69 g/mol
LogP2.26
Rot. Bonds4

About N-(2-chloropropyl)-2-methyl-5-nitrobenzamide

N-(2-chloropropyl)-2-methyl-5-nitrobenzamide (PubChem CID 114296579) has the molecular formula C11H13ClN2O3 and a molecular weight of 256.69 g/mol. Its IUPAC name is N-(2-chloropropyl)-2-methyl-5-nitrobenzamide.

Molecular Properties

Compound NameN-(2-chloropropyl)-2-methyl-5-nitrobenzamide
PubChem CID114296579
Molecular FormulaC11H13ClN2O3
Molecular Weight256.69 g/mol
Exact Mass256.06
IUPAC NameN-(2-chloropropyl)-2-methyl-5-nitrobenzamide
SMILESCc1ccc([N+](=O)[O-])cc1C(=O)NCC(C)Cl
InChIInChI=1S/C11H13ClN2O3/c1-7-3-4-9(14(16)17)5-10(7)11(15)13-6-8(2)12/h3-5,8H,6H2,1-2H3,(H,13,15)
InChIKeyGVECWZUSNILHCK-UHFFFAOYSA-N
XLogP2.26
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 ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', '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

N-(2-aminopropyl)-2-methyl-5-nitrobenzamide
CID 63732523
N-(5-chloro-4-methylpentyl)-2-methyl-5-nitrobenzamide
CID 106156713
N-(4-bromopentyl)-2-methyl-5-nitrobenzamide
CID 106130549
N-(3-hydroxy-2,2,4-trimethylpentyl)-2-methyl-5-nitrobenzamide
CID 109380854
2-methyl-N-[3-(methylamino)propyl]-5-nitrobenzamide;hydrochloride
CID 119430057
2-[(2-methyl-5-nitrobenzoyl)amino]propanoic acid
CID 61292265
N-[(2S)-1-aminopropan-2-yl]-2-methyl-5-nitrobenzamide;hydrochloride
CID 120509207
N-[[1-(chloromethyl)cyclopropyl]methyl]-2-methyl-5-nitrobenzamide
CID 115456069
N-[2-(3-hydroxypropylsulfanyl)ethyl]-2-methyl-5-nitrobenzamide
CID 103767451
3-hydroxy-2-[(2-methyl-5-nitrobenzoyl)amino]propanoic acid
CID 61289814
2-bromo-N-(2-hydroxy-4-methylpentyl)-5-nitrobenzamide
CID 107151855
2-methyl-N-[2-(3-methylphenyl)ethyl]-5-nitrobenzamide
CID 60611649

Frequently Asked Questions

What is the IUPAC name of N-(2-chloropropyl)-2-methyl-5-nitrobenzamide?
The IUPAC name of N-(2-chloropropyl)-2-methyl-5-nitrobenzamide (CID 114296579) is N-(2-chloropropyl)-2-methyl-5-nitrobenzamide.
What is the SMILES notation for N-(2-chloropropyl)-2-methyl-5-nitrobenzamide?
The canonical SMILES for N-(2-chloropropyl)-2-methyl-5-nitrobenzamide is Cc1ccc([N+](=O)[O-])cc1C(=O)NCC(C)Cl.
What is the InChIKey of N-(2-chloropropyl)-2-methyl-5-nitrobenzamide?
The InChIKey is GVECWZUSNILHCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13ClN2O3/c1-7-3-4-9(14(16)17)5-10(7)11(15)13-6-8(2)12/h3-5,8H,6H2,1-2H3,(H,13,15).
What are the key properties of N-(2-chloropropyl)-2-methyl-5-nitrobenzamide?
N-(2-chloropropyl)-2-methyl-5-nitrobenzamide has a molecular weight of 256.69 g/mol, XLogP of 2.26, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloropropyl)-2-methyl-5-nitrobenzamide is sourced from PubChem (CID 114296579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).