N-[(1R)-1-naphthalen-1-ylethyl]-3,5-dinitrobenzamide

C19H15N3O5 — CID 15038665

IUPACN-[(1R)-1-naphthalen-1-ylethyl]-3,5-dinitrobenzamide
SMILESC[C@@H](NC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1)c1cccc2ccccc12
InChIInChI=1S/C19H15N3O5/c1-12(17-8-4-6-13-5-2-3-7-18(13)17)20-19(23)14-9-15(21(24)25)11-16(10-14)22(26)27/h2-12H,1H3,(H,20,23)/t12-/m1/s1
InChIKeyRUUPGHVIODHXRI-GFCCVEGCSA-N
MW365.35 g/mol
LogP4.15
Rot. Bonds5

About N-[(1R)-1-naphthalen-1-ylethyl]-3,5-dinitrobenzamide

N-[(1R)-1-naphthalen-1-ylethyl]-3,5-dinitrobenzamide (PubChem CID 15038665) has the molecular formula C19H15N3O5 and a molecular weight of 365.35 g/mol. Its IUPAC name is N-[(1R)-1-naphthalen-1-ylethyl]-3,5-dinitrobenzamide.

Molecular Properties

Compound NameN-[(1R)-1-naphthalen-1-ylethyl]-3,5-dinitrobenzamide
PubChem CID15038665
Molecular FormulaC19H15N3O5
Molecular Weight365.35 g/mol
Exact Mass365.10
IUPAC NameN-[(1R)-1-naphthalen-1-ylethyl]-3,5-dinitrobenzamide
SMILESC[C@@H](NC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1)c1cccc2ccccc12
InChIInChI=1S/C19H15N3O5/c1-12(17-8-4-6-13-5-2-3-7-18(13)17)20-19(23)14-9-15(21(24)25)11-16(10-14)22(26)27/h2-12H,1H3,(H,20,23)/t12-/m1/s1
InChIKeyRUUPGHVIODHXRI-GFCCVEGCSA-N
XLogP4.15
TPSA115.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.35
LogP ≤ 54.15
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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Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-naphthalen-1-ylethyl]-3,5-dinitrobenzamide?
The IUPAC name of N-[(1R)-1-naphthalen-1-ylethyl]-3,5-dinitrobenzamide (CID 15038665) is N-[(1R)-1-naphthalen-1-ylethyl]-3,5-dinitrobenzamide.
What is the SMILES notation for N-[(1R)-1-naphthalen-1-ylethyl]-3,5-dinitrobenzamide?
The canonical SMILES for N-[(1R)-1-naphthalen-1-ylethyl]-3,5-dinitrobenzamide is C[C@@H](NC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1)c1cccc2ccccc12.
What is the InChIKey of N-[(1R)-1-naphthalen-1-ylethyl]-3,5-dinitrobenzamide?
The InChIKey is RUUPGHVIODHXRI-GFCCVEGCSA-N. The full InChI is InChI=1S/C19H15N3O5/c1-12(17-8-4-6-13-5-2-3-7-18(13)17)20-19(23)14-9-15(21(24)25)11-16(10-14)22(26)27/h2-12H,1H3,(H,20,23)/t12-/m1/s1.
What are the key properties of N-[(1R)-1-naphthalen-1-ylethyl]-3,5-dinitrobenzamide?
N-[(1R)-1-naphthalen-1-ylethyl]-3,5-dinitrobenzamide has a molecular weight of 365.35 g/mol, XLogP of 4.15, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-naphthalen-1-ylethyl]-3,5-dinitrobenzamide is sourced from PubChem (CID 15038665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).