N-(3-chloropropyl)-4-nitrobenzamide

C10H11ClN2O3 — CID 3421653

IUPACN-(3-chloropropyl)-4-nitrobenzamide
SMILESO=C(NCCCCl)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C10H11ClN2O3/c11-6-1-7-12-10(14)8-2-4-9(5-3-8)13(15)16/h2-5H,1,6-7H2,(H,12,14)
InChIKeyCRFHVQRXGDHOFE-UHFFFAOYSA-N
MW242.66 g/mol
LogP1.95
Rot. Bonds5

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

N-(3-chloropropyl)-4-nitrobenzamide (PubChem CID 3421653) has the molecular formula C10H11ClN2O3 and a molecular weight of 242.66 g/mol. Its IUPAC name is N-(3-chloropropyl)-4-nitrobenzamide.

Molecular Properties

Compound NameN-(3-chloropropyl)-4-nitrobenzamide
PubChem CID3421653
Molecular FormulaC10H11ClN2O3
Molecular Weight242.66 g/mol
Exact Mass242.05
IUPAC NameN-(3-chloropropyl)-4-nitrobenzamide
SMILESO=C(NCCCCl)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C10H11ClN2O3/c11-6-1-7-12-10(14)8-2-4-9(5-3-8)13(15)16/h2-5H,1,6-7H2,(H,12,14)
InChIKeyCRFHVQRXGDHOFE-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-(2-chloroethoxy)propyl]-4-nitrobenzamide
CID 114171314
CID 23358530
CID 23358530
4-nitro-N-(3-silylpropyl)benzamide
CID 123594916
sodium 4-[(4-nitrobenzoyl)amino]butanoate
CID 133269640
tert-butyl-[3-[(4-nitrobenzoyl)amino]propyl]azanium
CID 9089828
N-(3-chloropropyl)-4-methyl-3-nitrobenzamide
CID 3422807
N-[3-(diethylamino)propyl]-4-nitrobenzamide
CID 3278137
N-(2-cyanoethyl)-4-nitrobenzamide
CID 517993
4-nitro-N-(7-nitro-6-oxoheptyl)benzamide
CID 2345171
N-(4-azidobutyl)-4-nitrobenzamide
CID 114182192
methyl 4-[3-[(4-nitrobenzoyl)amino]propoxy]benzoate
CID 142721853
4-nitro-N-[2-(propanoylamino)ethyl]benzamide
CID 4153316

Frequently Asked Questions

What is the IUPAC name of N-(3-chloropropyl)-4-nitrobenzamide?
The IUPAC name of N-(3-chloropropyl)-4-nitrobenzamide (CID 3421653) is N-(3-chloropropyl)-4-nitrobenzamide.
What is the SMILES notation for N-(3-chloropropyl)-4-nitrobenzamide?
The canonical SMILES for N-(3-chloropropyl)-4-nitrobenzamide is O=C(NCCCCl)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of N-(3-chloropropyl)-4-nitrobenzamide?
The InChIKey is CRFHVQRXGDHOFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11ClN2O3/c11-6-1-7-12-10(14)8-2-4-9(5-3-8)13(15)16/h2-5H,1,6-7H2,(H,12,14).
What are the key properties of N-(3-chloropropyl)-4-nitrobenzamide?
N-(3-chloropropyl)-4-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)-4-nitrobenzamide is sourced from PubChem (CID 3421653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).