N-(3-chloropropyl)-4-methyl-3-nitrobenzamide

C11H13ClN2O3 — CID 3422807

IUPACN-(3-chloropropyl)-4-methyl-3-nitrobenzamide
SMILESCc1ccc(C(=O)NCCCCl)cc1[N+](=O)[O-]
InChIInChI=1S/C11H13ClN2O3/c1-8-3-4-9(7-10(8)14(16)17)11(15)13-6-2-5-12/h3-4,7H,2,5-6H2,1H3,(H,13,15)
InChIKeyRNKBOZXXPMNQCP-UHFFFAOYSA-N
MW256.69 g/mol
LogP2.26
Rot. Bonds5

About N-(3-chloropropyl)-4-methyl-3-nitrobenzamide

N-(3-chloropropyl)-4-methyl-3-nitrobenzamide (PubChem CID 3422807) has the molecular formula C11H13ClN2O3 and a molecular weight of 256.69 g/mol. Its IUPAC name is N-(3-chloropropyl)-4-methyl-3-nitrobenzamide.

Molecular Properties

Compound NameN-(3-chloropropyl)-4-methyl-3-nitrobenzamide
PubChem CID3422807
Molecular FormulaC11H13ClN2O3
Molecular Weight256.69 g/mol
Exact Mass256.06
IUPAC NameN-(3-chloropropyl)-4-methyl-3-nitrobenzamide
SMILESCc1ccc(C(=O)NCCCCl)cc1[N+](=O)[O-]
InChIInChI=1S/C11H13ClN2O3/c1-8-3-4-9(7-10(8)14(16)17)11(15)13-6-2-5-12/h3-4,7H,2,5-6H2,1H3,(H,13,15)
InChIKeyRNKBOZXXPMNQCP-UHFFFAOYSA-N
XLogP2.26
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
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': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-(2-chloroethoxy)ethyl]-4-methyl-3-nitrobenzamide
CID 114297542
4-methyl-3-nitro-N-propylbenzamide
CID 2057629
N-(2-acetamidoethyl)-4-methyl-3-nitrobenzamide
CID 30595645
N-(5-chloropentan-2-yl)-4-methyl-3-nitrobenzamide
CID 113273558
N-[2-(dimethylamino)ethyl]-4-methyl-3-nitrobenzamide
CID 878179
N-(1-chloropropan-2-yl)-4-methyl-3-nitrobenzamide
CID 114299444
4-methyl-3-nitro-N-(2,2,2-trifluoroethyl)benzamide
CID 18105512
4-chloro-N-[3-[(4-chloro-3-nitrobenzoyl)amino]propyl]-3-nitrobenzamide
CID 4981185
N-(3-chloropropyl)-4-nitrobenzamide
CID 3421653
4-methyl-3-nitro-N-[3-(4-propan-2-ylphenyl)propyl]benzamide
CID 99997878
methyl 2-[(4-methyl-3-nitrobenzoyl)amino]acetate
CID 3422808
N-[2-(2-bromoethoxy)ethyl]-4-methyl-3-nitrobenzamide
CID 113274333

Frequently Asked Questions

What is the IUPAC name of N-(3-chloropropyl)-4-methyl-3-nitrobenzamide?
The IUPAC name of N-(3-chloropropyl)-4-methyl-3-nitrobenzamide (CID 3422807) is N-(3-chloropropyl)-4-methyl-3-nitrobenzamide.
What is the SMILES notation for N-(3-chloropropyl)-4-methyl-3-nitrobenzamide?
The canonical SMILES for N-(3-chloropropyl)-4-methyl-3-nitrobenzamide is Cc1ccc(C(=O)NCCCCl)cc1[N+](=O)[O-].
What is the InChIKey of N-(3-chloropropyl)-4-methyl-3-nitrobenzamide?
The InChIKey is RNKBOZXXPMNQCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13ClN2O3/c1-8-3-4-9(7-10(8)14(16)17)11(15)13-6-2-5-12/h3-4,7H,2,5-6H2,1H3,(H,13,15).
What are the key properties of N-(3-chloropropyl)-4-methyl-3-nitrobenzamide?
N-(3-chloropropyl)-4-methyl-3-nitrobenzamide has a molecular weight of 256.69 g/mol, XLogP of 2.26, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloropropyl)-4-methyl-3-nitrobenzamide is sourced from PubChem (CID 3422807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).