N-(3-chloropropyl)-2-nitrobenzamide

C10H11ClN2O3 — CID 3113440

IUPACN-(3-chloropropyl)-2-nitrobenzamide
SMILESO=C(NCCCCl)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C10H11ClN2O3/c11-6-3-7-12-10(14)8-4-1-2-5-9(8)13(15)16/h1-2,4-5H,3,6-7H2,(H,12,14)
InChIKeyKJQNAIWETOXIFK-UHFFFAOYSA-N
MW242.66 g/mol
LogP1.95
Rot. Bonds5

About N-(3-chloropropyl)-2-nitrobenzamide

N-(3-chloropropyl)-2-nitrobenzamide (PubChem CID 3113440) has the molecular formula C10H11ClN2O3 and a molecular weight of 242.66 g/mol. Its IUPAC name is N-(3-chloropropyl)-2-nitrobenzamide.

Molecular Properties

Compound NameN-(3-chloropropyl)-2-nitrobenzamide
PubChem CID3113440
Molecular FormulaC10H11ClN2O3
Molecular Weight242.66 g/mol
Exact Mass242.05
IUPAC NameN-(3-chloropropyl)-2-nitrobenzamide
SMILESO=C(NCCCCl)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C10H11ClN2O3/c11-6-3-7-12-10(14)8-4-1-2-5-9(8)13(15)16/h1-2,4-5H,3,6-7H2,(H,12,14)
InChIKeyKJQNAIWETOXIFK-UHFFFAOYSA-N
XLogP1.95
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.66
LogP ≤ 51.95
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-(3-iodopropyl)-2-nitrobenzamide
CID 114504241
methyl 6-[(2-nitrobenzoyl)amino]hexanoate
CID 31839179
N-[3-(cyclopropylamino)propyl]-2-nitrobenzamide
CID 43596318
N-[3-(diethylamino)propyl]-2-nitrobenzamide
CID 3286089
N-[2-(dimethylamino)ethyl]-2-nitrobenzamide
CID 15287848
N-[2-(ethylamino)ethyl]-2-nitrobenzamide
CID 62658043
N-[3-(4-benzylpiperazin-1-yl)propyl]-2-nitrobenzamide
CID 55634194
N-[2-(diethylamino)ethyl]-2-nitrobenzamide
CID 15943
2-chloro-N-(3-hydroxypropyl)-3-nitrobenzamide
CID 112576310
N-[2-(cycloheptylamino)ethyl]-2-nitrobenzamide;hydrochloride
CID 91645413
N-(cyanomethyl)-2-nitrobenzamide
CID 2227427
N-[(2-fluorophenyl)methyl]-2-nitrobenzamide
CID 7924688

Frequently Asked Questions

What is the IUPAC name of N-(3-chloropropyl)-2-nitrobenzamide?
The IUPAC name of N-(3-chloropropyl)-2-nitrobenzamide (CID 3113440) is N-(3-chloropropyl)-2-nitrobenzamide.
What is the SMILES notation for N-(3-chloropropyl)-2-nitrobenzamide?
The canonical SMILES for N-(3-chloropropyl)-2-nitrobenzamide is O=C(NCCCCl)c1ccccc1[N+](=O)[O-].
What is the InChIKey of N-(3-chloropropyl)-2-nitrobenzamide?
The InChIKey is KJQNAIWETOXIFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11ClN2O3/c11-6-3-7-12-10(14)8-4-1-2-5-9(8)13(15)16/h1-2,4-5H,3,6-7H2,(H,12,14).
What are the key properties of N-(3-chloropropyl)-2-nitrobenzamide?
N-(3-chloropropyl)-2-nitrobenzamide has a molecular weight of 242.66 g/mol, XLogP of 1.95, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloropropyl)-2-nitrobenzamide is sourced from PubChem (CID 3113440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).