N-[2-(chloromethyl)phenyl]-5-methyl-2-nitrobenzamide

C15H13ClN2O3 — CID 114298317

IUPACN-[2-(chloromethyl)phenyl]-5-methyl-2-nitrobenzamide
SMILESCc1ccc([N+](=O)[O-])c(C(=O)Nc2ccccc2CCl)c1
InChIInChI=1S/C15H13ClN2O3/c1-10-6-7-14(18(20)21)12(8-10)15(19)17-13-5-3-2-4-11(13)9-16/h2-8H,9H2,1H3,(H,17,19)
InChIKeyARDQSCIRNBVBPE-UHFFFAOYSA-N
MW304.73 g/mol
LogP3.89
Rot. Bonds4

About N-[2-(chloromethyl)phenyl]-5-methyl-2-nitrobenzamide

N-[2-(chloromethyl)phenyl]-5-methyl-2-nitrobenzamide (PubChem CID 114298317) has the molecular formula C15H13ClN2O3 and a molecular weight of 304.73 g/mol. Its IUPAC name is N-[2-(chloromethyl)phenyl]-5-methyl-2-nitrobenzamide.

Molecular Properties

Compound NameN-[2-(chloromethyl)phenyl]-5-methyl-2-nitrobenzamide
PubChem CID114298317
Molecular FormulaC15H13ClN2O3
Molecular Weight304.73 g/mol
Exact Mass304.06
IUPAC NameN-[2-(chloromethyl)phenyl]-5-methyl-2-nitrobenzamide
SMILESCc1ccc([N+](=O)[O-])c(C(=O)Nc2ccccc2CCl)c1
InChIInChI=1S/C15H13ClN2O3/c1-10-6-7-14(18(20)21)12(8-10)15(19)17-13-5-3-2-4-11(13)9-16/h2-8H,9H2,1H3,(H,17,19)
InChIKeyARDQSCIRNBVBPE-UHFFFAOYSA-N
XLogP3.89
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.73
LogP ≤ 53.89
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

2-bromo-N-[2-(chloromethyl)phenyl]-5-methylbenzamide
CID 114298590
N-(4-chloro-2-nitrophenyl)-5-methyl-2-nitrobenzamide
CID 134120931
N-(2-ethylphenyl)-5-methylsulfanyl-2-nitrobenzamide
CID 27895530
5-chloro-N-(2-methylphenyl)-2-nitrobenzamide
CID 2599162
N-(2-fluoro-4-methylphenyl)-2-nitrobenzamide
CID 26522920
N-[2-(chloromethyl)phenyl]-3-methylbenzamide
CID 113271945
N-[2-(chloromethyl)phenyl]-3,5-dimethylbenzamide
CID 114298542
[2-[(2-nitrobenzoyl)amino]phenyl]carbamic acid
CID 69256902
N-(2-ethylphenyl)-2,4-dinitrobenzamide
CID 4582085
N-(3-chloro-2-pyridinyl)-5-methyl-2-nitrobenzamide
CID 103943486
N-(5-chloropentan-2-yl)-5-methyl-2-nitrobenzamide
CID 114305846
3-chloro-N-[2-(chloromethyl)phenyl]-5-nitrobenzamide
CID 114298509

Frequently Asked Questions

What is the IUPAC name of N-[2-(chloromethyl)phenyl]-5-methyl-2-nitrobenzamide?
The IUPAC name of N-[2-(chloromethyl)phenyl]-5-methyl-2-nitrobenzamide (CID 114298317) is N-[2-(chloromethyl)phenyl]-5-methyl-2-nitrobenzamide.
What is the SMILES notation for N-[2-(chloromethyl)phenyl]-5-methyl-2-nitrobenzamide?
The canonical SMILES for N-[2-(chloromethyl)phenyl]-5-methyl-2-nitrobenzamide is Cc1ccc([N+](=O)[O-])c(C(=O)Nc2ccccc2CCl)c1.
What is the InChIKey of N-[2-(chloromethyl)phenyl]-5-methyl-2-nitrobenzamide?
The InChIKey is ARDQSCIRNBVBPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13ClN2O3/c1-10-6-7-14(18(20)21)12(8-10)15(19)17-13-5-3-2-4-11(13)9-16/h2-8H,9H2,1H3,(H,17,19).
What are the key properties of N-[2-(chloromethyl)phenyl]-5-methyl-2-nitrobenzamide?
N-[2-(chloromethyl)phenyl]-5-methyl-2-nitrobenzamide has a molecular weight of 304.73 g/mol, XLogP of 3.89, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(chloromethyl)phenyl]-5-methyl-2-nitrobenzamide is sourced from PubChem (CID 114298317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).