N-naphthalen-2-yl-5-nitro-2-pyrrolidin-1-ylbenzamide

C21H19N3O3 — CID 9068527

IUPACN-naphthalen-2-yl-5-nitro-2-pyrrolidin-1-ylbenzamide
SMILESO=C(Nc1ccc2ccccc2c1)c1cc([N+](=O)[O-])ccc1N1CCCC1
InChIInChI=1S/C21H19N3O3/c25-21(22-17-8-7-15-5-1-2-6-16(15)13-17)19-14-18(24(26)27)9-10-20(19)23-11-3-4-12-23/h1-2,5-10,13-14H,3-4,11-12H2,(H,22,25)
InChIKeyWMQBKFJHHFXTCA-UHFFFAOYSA-N
MW361.40 g/mol
LogP4.60
Rot. Bonds4

About N-naphthalen-2-yl-5-nitro-2-pyrrolidin-1-ylbenzamide

N-naphthalen-2-yl-5-nitro-2-pyrrolidin-1-ylbenzamide (PubChem CID 9068527) has the molecular formula C21H19N3O3 and a molecular weight of 361.40 g/mol. Its IUPAC name is N-naphthalen-2-yl-5-nitro-2-pyrrolidin-1-ylbenzamide.

Molecular Properties

Compound NameN-naphthalen-2-yl-5-nitro-2-pyrrolidin-1-ylbenzamide
PubChem CID9068527
Molecular FormulaC21H19N3O3
Molecular Weight361.40 g/mol
Exact Mass361.14
IUPAC NameN-naphthalen-2-yl-5-nitro-2-pyrrolidin-1-ylbenzamide
SMILESO=C(Nc1ccc2ccccc2c1)c1cc([N+](=O)[O-])ccc1N1CCCC1
InChIInChI=1S/C21H19N3O3/c25-21(22-17-8-7-15-5-1-2-6-16(15)13-17)19-14-18(24(26)27)9-10-20(19)23-11-3-4-12-23/h1-2,5-10,13-14H,3-4,11-12H2,(H,22,25)
InChIKeyWMQBKFJHHFXTCA-UHFFFAOYSA-N
XLogP4.60
TPSA75.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.40
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', '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

2-(azepan-1-yl)-N-(3-methylphenyl)-5-nitrobenzamide
CID 2948692
2-(naphthalen-2-ylcarbamoyl)-5-nitrobenzoic acid
CID 679720
N-(4-methyl-3-nitrophenyl)-5-nitro-2-piperidin-1-ylbenzamide
CID 39753269
N-(3-chloro-4-fluorophenyl)-5-nitro-2-pyrrolidin-1-ylbenzamide
CID 9208214
N-(3-methylsulfanylphenyl)-5-nitro-2-pyrrolidin-1-ylbenzamide
CID 9068210
N-(3-chloro-4-piperidin-1-ylphenyl)-2-morpholin-4-yl-5-nitrobenzamide
CID 22781776
N-[3-chloro-4-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]phenyl]-5-nitro-2-pyrrolidin-1-ylbenzamide
CID 43914936
methyl 2-chloro-5-[(5-nitro-2-piperidin-1-ylbenzoyl)amino]benzoate
CID 34267022
N-(2-bromophenyl)-5-nitro-2-piperidin-1-ylbenzamide
CID 26913690
N-naphthalen-2-yl-2,4-dinitrobenzamide
CID 3090080
N-[3-(ethylcarbamoyl)phenyl]-5-nitro-2-pyrrolidin-1-ylbenzamide
CID 51150163
N-(4-chloro-3-pyrrolidin-1-ylsulfonylphenyl)-5-nitro-2-pyrrolidin-1-ylbenzamide
CID 55329333

Frequently Asked Questions

What is the IUPAC name of N-naphthalen-2-yl-5-nitro-2-pyrrolidin-1-ylbenzamide?
The IUPAC name of N-naphthalen-2-yl-5-nitro-2-pyrrolidin-1-ylbenzamide (CID 9068527) is N-naphthalen-2-yl-5-nitro-2-pyrrolidin-1-ylbenzamide.
What is the SMILES notation for N-naphthalen-2-yl-5-nitro-2-pyrrolidin-1-ylbenzamide?
The canonical SMILES for N-naphthalen-2-yl-5-nitro-2-pyrrolidin-1-ylbenzamide is O=C(Nc1ccc2ccccc2c1)c1cc([N+](=O)[O-])ccc1N1CCCC1.
What is the InChIKey of N-naphthalen-2-yl-5-nitro-2-pyrrolidin-1-ylbenzamide?
The InChIKey is WMQBKFJHHFXTCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N3O3/c25-21(22-17-8-7-15-5-1-2-6-16(15)13-17)19-14-18(24(26)27)9-10-20(19)23-11-3-4-12-23/h1-2,5-10,13-14H,3-4,11-12H2,(H,22,25).
What are the key properties of N-naphthalen-2-yl-5-nitro-2-pyrrolidin-1-ylbenzamide?
N-naphthalen-2-yl-5-nitro-2-pyrrolidin-1-ylbenzamide has a molecular weight of 361.40 g/mol, XLogP of 4.60, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-naphthalen-2-yl-5-nitro-2-pyrrolidin-1-ylbenzamide is sourced from PubChem (CID 9068527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).