N-(3-chloropropyl)-N,5-dimethyl-2-nitrobenzamide

C12H15ClN2O3 — CID 114230809

IUPACN-(3-chloropropyl)-N,5-dimethyl-2-nitrobenzamide
SMILESCc1ccc([N+](=O)[O-])c(C(=O)N(C)CCCCl)c1
InChIInChI=1S/C12H15ClN2O3/c1-9-4-5-11(15(17)18)10(8-9)12(16)14(2)7-3-6-13/h4-5,8H,3,6-7H2,1-2H3
InChIKeyJTINXLNIGRXQTN-UHFFFAOYSA-N
MW270.72 g/mol
LogP2.60
Rot. Bonds5

About N-(3-chloropropyl)-N,5-dimethyl-2-nitrobenzamide

N-(3-chloropropyl)-N,5-dimethyl-2-nitrobenzamide (PubChem CID 114230809) has the molecular formula C12H15ClN2O3 and a molecular weight of 270.72 g/mol. Its IUPAC name is N-(3-chloropropyl)-N,5-dimethyl-2-nitrobenzamide.

Molecular Properties

Compound NameN-(3-chloropropyl)-N,5-dimethyl-2-nitrobenzamide
PubChem CID114230809
Molecular FormulaC12H15ClN2O3
Molecular Weight270.72 g/mol
Exact Mass270.08
IUPAC NameN-(3-chloropropyl)-N,5-dimethyl-2-nitrobenzamide
SMILESCc1ccc([N+](=O)[O-])c(C(=O)N(C)CCCCl)c1
InChIInChI=1S/C12H15ClN2O3/c1-9-4-5-11(15(17)18)10(8-9)12(16)14(2)7-3-6-13/h4-5,8H,3,6-7H2,1-2H3
InChIKeyJTINXLNIGRXQTN-UHFFFAOYSA-N
XLogP2.60
TPSA63.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.72
LogP ≤ 52.60
H-Bond Donors ≤ 50
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-[methyl-(5-methyl-2-nitrobenzoyl)amino]acetic acid
CID 65461207
4-chloro-N-(5-chloropentyl)-N-methyl-2-nitrobenzamide
CID 107205659
5-chloro-N-methyl-2-nitro-N-propylbenzamide
CID 43271301
N-(2-hydroxy-3-methoxypropyl)-N,5-dimethyl-2-nitrobenzamide
CID 65462637
N-(5-chloropentan-2-yl)-5-methyl-2-nitrobenzamide
CID 114305846
5-hydroxy-N-methyl-2-nitro-N-pent-4-enylbenzamide
CID 107076611
5-chloro-N-methyl-N-(3-methylbutyl)-2-nitrobenzamide
CID 60741147
N-(1-cyanoethyl)-N,5-dimethyl-2-nitrobenzamide
CID 65462825
N-[2-(dimethylamino)ethyl]-N-methyl-5-(methylamino)-2-nitrobenzamide
CID 63726710
5-hydrazinyl-N-(3-methoxypropyl)-N-methyl-2-nitrobenzamide
CID 63007889
4,5-dimethoxy-N-methyl-N-[2-(4-methylphenoxy)ethyl]-2-nitrobenzamide
CID 31641398
2-[cyclopropyl-(5-methyl-2-nitrobenzoyl)amino]acetic acid
CID 65462619

Frequently Asked Questions

What is the IUPAC name of N-(3-chloropropyl)-N,5-dimethyl-2-nitrobenzamide?
The IUPAC name of N-(3-chloropropyl)-N,5-dimethyl-2-nitrobenzamide (CID 114230809) is N-(3-chloropropyl)-N,5-dimethyl-2-nitrobenzamide.
What is the SMILES notation for N-(3-chloropropyl)-N,5-dimethyl-2-nitrobenzamide?
The canonical SMILES for N-(3-chloropropyl)-N,5-dimethyl-2-nitrobenzamide is Cc1ccc([N+](=O)[O-])c(C(=O)N(C)CCCCl)c1.
What is the InChIKey of N-(3-chloropropyl)-N,5-dimethyl-2-nitrobenzamide?
The InChIKey is JTINXLNIGRXQTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClN2O3/c1-9-4-5-11(15(17)18)10(8-9)12(16)14(2)7-3-6-13/h4-5,8H,3,6-7H2,1-2H3.
What are the key properties of N-(3-chloropropyl)-N,5-dimethyl-2-nitrobenzamide?
N-(3-chloropropyl)-N,5-dimethyl-2-nitrobenzamide has a molecular weight of 270.72 g/mol, XLogP of 2.60, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloropropyl)-N,5-dimethyl-2-nitrobenzamide is sourced from PubChem (CID 114230809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).