N-[1-(3-chlorophenyl)ethyl]-3,5-dinitrobenzamide

C15H12ClN3O5 — CID 78773557

IUPACN-[1-(3-chlorophenyl)ethyl]-3,5-dinitrobenzamide
SMILESCC(NC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1)c1cccc(Cl)c1
InChIInChI=1S/C15H12ClN3O5/c1-9(10-3-2-4-12(16)5-10)17-15(20)11-6-13(18(21)22)8-14(7-11)19(23)24/h2-9H,1H3,(H,17,20)
InChIKeyKBFQRZVIKDFNMZ-UHFFFAOYSA-N
MW349.73 g/mol
LogP3.65
Rot. Bonds5

About N-[1-(3-chlorophenyl)ethyl]-3,5-dinitrobenzamide

N-[1-(3-chlorophenyl)ethyl]-3,5-dinitrobenzamide (PubChem CID 78773557) has the molecular formula C15H12ClN3O5 and a molecular weight of 349.73 g/mol. Its IUPAC name is N-[1-(3-chlorophenyl)ethyl]-3,5-dinitrobenzamide.

Molecular Properties

Compound NameN-[1-(3-chlorophenyl)ethyl]-3,5-dinitrobenzamide
PubChem CID78773557
Molecular FormulaC15H12ClN3O5
Molecular Weight349.73 g/mol
Exact Mass349.05
IUPAC NameN-[1-(3-chlorophenyl)ethyl]-3,5-dinitrobenzamide
SMILESCC(NC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1)c1cccc(Cl)c1
InChIInChI=1S/C15H12ClN3O5/c1-9(10-3-2-4-12(16)5-10)17-15(20)11-6-13(18(21)22)8-14(7-11)19(23)24/h2-9H,1H3,(H,17,20)
InChIKeyKBFQRZVIKDFNMZ-UHFFFAOYSA-N
XLogP3.65
TPSA115.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.73
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

N-[2-[[(1S)-1-(3-chlorophenyl)ethyl]amino]-2-oxoethyl]-3-nitrobenzamide
CID 9164655
3,5-dichloro-4-methoxy-N-[1-(3-nitrophenyl)ethyl]benzamide
CID 55924817
(4-nitrophenyl) N-[(1S)-1-(3-chlorophenyl)ethyl]carbamate
CID 86718082
1-[(1R)-1-(3-chlorophenyl)ethyl]-3-(3-nitrophenyl)urea
CID 27869054
N-[1-[1-(3-chlorophenyl)ethylamino]-4-methylsulfanyl-1-oxobutan-2-yl]-3-nitrobenzamide
CID 55334741
N-[(1S)-1-(3-chlorophenyl)ethyl]-4-fluorobenzamide
CID 7944591
4-amino-N-[(1S)-1-(3-chlorophenyl)ethyl]-3-methylbenzamide
CID 81371582
4-amino-3-chloro-N-[(1S)-1-(3-chlorophenyl)ethyl]benzamide
CID 81372128
1-N,3-N-bis[1-(4-bromophenyl)ethyl]-5-nitrobenzene-1,3-dicarboxamide
CID 23741423
N-[1-(3-chlorophenyl)ethyl]-3-sulfanylbenzamide
CID 107025485
4-iodo-N-[1-(3-nitrophenyl)ethyl]benzamide
CID 61062545
N-[1-(2,4-dichlorophenyl)ethyl]-3-nitrobenzamide
CID 4793684

Frequently Asked Questions

What is the IUPAC name of N-[1-(3-chlorophenyl)ethyl]-3,5-dinitrobenzamide?
The IUPAC name of N-[1-(3-chlorophenyl)ethyl]-3,5-dinitrobenzamide (CID 78773557) is N-[1-(3-chlorophenyl)ethyl]-3,5-dinitrobenzamide.
What is the SMILES notation for N-[1-(3-chlorophenyl)ethyl]-3,5-dinitrobenzamide?
The canonical SMILES for N-[1-(3-chlorophenyl)ethyl]-3,5-dinitrobenzamide is CC(NC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1)c1cccc(Cl)c1.
What is the InChIKey of N-[1-(3-chlorophenyl)ethyl]-3,5-dinitrobenzamide?
The InChIKey is KBFQRZVIKDFNMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12ClN3O5/c1-9(10-3-2-4-12(16)5-10)17-15(20)11-6-13(18(21)22)8-14(7-11)19(23)24/h2-9H,1H3,(H,17,20).
What are the key properties of N-[1-(3-chlorophenyl)ethyl]-3,5-dinitrobenzamide?
N-[1-(3-chlorophenyl)ethyl]-3,5-dinitrobenzamide has a molecular weight of 349.73 g/mol, XLogP of 3.65, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3-chlorophenyl)ethyl]-3,5-dinitrobenzamide is sourced from PubChem (CID 78773557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).