N-(1-chloro-3-nitropropyl)benzamide

C10H11ClN2O3 — CID 174969521

IUPACN-(1-chloro-3-nitropropyl)benzamide
SMILESO=C(NC(Cl)CC[N+](=O)[O-])c1ccccc1
InChIInChI=1S/C10H11ClN2O3/c11-9(6-7-13(15)16)12-10(14)8-4-2-1-3-5-8/h1-5,9H,6-7H2,(H,12,14)
InChIKeyQMWCKQRPFISCNB-UHFFFAOYSA-N
MW242.66 g/mol
LogP1.65
Rot. Bonds5

About N-(1-chloro-3-nitropropyl)benzamide

N-(1-chloro-3-nitropropyl)benzamide (PubChem CID 174969521) has the molecular formula C10H11ClN2O3 and a molecular weight of 242.66 g/mol. Its IUPAC name is N-(1-chloro-3-nitropropyl)benzamide.

Molecular Properties

Compound NameN-(1-chloro-3-nitropropyl)benzamide
PubChem CID174969521
Molecular FormulaC10H11ClN2O3
Molecular Weight242.66 g/mol
Exact Mass242.05
IUPAC NameN-(1-chloro-3-nitropropyl)benzamide
SMILESO=C(NC(Cl)CC[N+](=O)[O-])c1ccccc1
InChIInChI=1S/C10H11ClN2O3/c11-9(6-7-13(15)16)12-10(14)8-4-2-1-3-5-8/h1-5,9H,6-7H2,(H,12,14)
InChIKeyQMWCKQRPFISCNB-UHFFFAOYSA-N
XLogP1.65
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 ≤ 51.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', '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

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2,2-dichloro-N-(1-hydroxy-1-nitro-3-oxo-3-phenylpropan-2-yl)acetamide
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CID 5107752
N-(4-aminobutan-2-yl)benzamide
CID 62087210
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CID 676068

Frequently Asked Questions

What is the IUPAC name of N-(1-chloro-3-nitropropyl)benzamide?
The IUPAC name of N-(1-chloro-3-nitropropyl)benzamide (CID 174969521) is N-(1-chloro-3-nitropropyl)benzamide.
What is the SMILES notation for N-(1-chloro-3-nitropropyl)benzamide?
The canonical SMILES for N-(1-chloro-3-nitropropyl)benzamide is O=C(NC(Cl)CC[N+](=O)[O-])c1ccccc1.
What is the InChIKey of N-(1-chloro-3-nitropropyl)benzamide?
The InChIKey is QMWCKQRPFISCNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11ClN2O3/c11-9(6-7-13(15)16)12-10(14)8-4-2-1-3-5-8/h1-5,9H,6-7H2,(H,12,14).
What are the key properties of N-(1-chloro-3-nitropropyl)benzamide?
N-(1-chloro-3-nitropropyl)benzamide has a molecular weight of 242.66 g/mol, XLogP of 1.65, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-chloro-3-nitropropyl)benzamide is sourced from PubChem (CID 174969521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).