N-benzyl-4-chloro-N-ethyl-2-nitrobenzamide

C16H15ClN2O3 — CID 789142

IUPACN-benzyl-4-chloro-N-ethyl-2-nitrobenzamide
SMILESCCN(Cc1ccccc1)C(=O)c1ccc(Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C16H15ClN2O3/c1-2-18(11-12-6-4-3-5-7-12)16(20)14-9-8-13(17)10-15(14)19(21)22/h3-10H,2,11H2,1H3
InChIKeyMSXDUUDBWQJCRT-UHFFFAOYSA-N
MW318.76 g/mol
LogP3.91
Rot. Bonds5

About N-benzyl-4-chloro-N-ethyl-2-nitrobenzamide

N-benzyl-4-chloro-N-ethyl-2-nitrobenzamide (PubChem CID 789142) has the molecular formula C16H15ClN2O3 and a molecular weight of 318.76 g/mol. Its IUPAC name is N-benzyl-4-chloro-N-ethyl-2-nitrobenzamide.

Molecular Properties

Compound NameN-benzyl-4-chloro-N-ethyl-2-nitrobenzamide
PubChem CID789142
Molecular FormulaC16H15ClN2O3
Molecular Weight318.76 g/mol
Exact Mass318.08
IUPAC NameN-benzyl-4-chloro-N-ethyl-2-nitrobenzamide
SMILESCCN(Cc1ccccc1)C(=O)c1ccc(Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C16H15ClN2O3/c1-2-18(11-12-6-4-3-5-7-12)16(20)14-9-8-13(17)10-15(14)19(21)22/h3-10H,2,11H2,1H3
InChIKeyMSXDUUDBWQJCRT-UHFFFAOYSA-N
XLogP3.91
TPSA63.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.76
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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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N-benzyl-2-nitrobenzamide
CID 675871
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N-(1-cyclopropylethyl)-2-nitro-N-phenylbenzamide
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N-(4-chlorobenzyl)-2-(2-nitrophenyl)acetamide
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4-Chloro-3-nitrophenyl 4-(3-chlorophenyl)piperazinyl ketone
CID 3113382
4-chloro-N-[2-(4-morpholinyl)ethyl]-2-nitrobenzamide
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4-chloro-2-nitro-N-(2-phenylethyl)benzamide
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Frequently Asked Questions

What is the IUPAC name of N-benzyl-4-chloro-N-ethyl-2-nitrobenzamide?
The IUPAC name of N-benzyl-4-chloro-N-ethyl-2-nitrobenzamide (CID 789142) is N-benzyl-4-chloro-N-ethyl-2-nitrobenzamide.
What is the SMILES notation for N-benzyl-4-chloro-N-ethyl-2-nitrobenzamide?
The canonical SMILES for N-benzyl-4-chloro-N-ethyl-2-nitrobenzamide is CCN(Cc1ccccc1)C(=O)c1ccc(Cl)cc1[N+](=O)[O-].
What is the InChIKey of N-benzyl-4-chloro-N-ethyl-2-nitrobenzamide?
The InChIKey is MSXDUUDBWQJCRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClN2O3/c1-2-18(11-12-6-4-3-5-7-12)16(20)14-9-8-13(17)10-15(14)19(21)22/h3-10H,2,11H2,1H3.
What are the key properties of N-benzyl-4-chloro-N-ethyl-2-nitrobenzamide?
N-benzyl-4-chloro-N-ethyl-2-nitrobenzamide has a molecular weight of 318.76 g/mol, XLogP of 3.91, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-4-chloro-N-ethyl-2-nitrobenzamide is sourced from PubChem (CID 789142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).