N-(8-chloro-5-nitro-1,2,3,4-tetrahydronaphthalen-2-yl)-N-propylpropanamide

C16H21ClN2O3 — CID 14969234

IUPACN-(8-chloro-5-nitro-1,2,3,4-tetrahydronaphthalen-2-yl)-N-propylpropanamide
SMILESCCCN(C(=O)CC)C1CCc2c([N+](=O)[O-])ccc(Cl)c2C1
InChIInChI=1S/C16H21ClN2O3/c1-3-9-18(16(20)4-2)11-5-6-12-13(10-11)14(17)7-8-15(12)19(21)22/h7-8,11H,3-6,9-10H2,1-2H3
InChIKeyPRJXGRAELVDCHN-UHFFFAOYSA-N
MW324.81 g/mol
LogP3.75
Rot. Bonds5

About N-(8-chloro-5-nitro-1,2,3,4-tetrahydronaphthalen-2-yl)-N-propylpropanamide

N-(8-chloro-5-nitro-1,2,3,4-tetrahydronaphthalen-2-yl)-N-propylpropanamide (PubChem CID 14969234) has the molecular formula C16H21ClN2O3 and a molecular weight of 324.81 g/mol. Its IUPAC name is N-(8-chloro-5-nitro-1,2,3,4-tetrahydronaphthalen-2-yl)-N-propylpropanamide.

Molecular Properties

Compound NameN-(8-chloro-5-nitro-1,2,3,4-tetrahydronaphthalen-2-yl)-N-propylpropanamide
PubChem CID14969234
Molecular FormulaC16H21ClN2O3
Molecular Weight324.81 g/mol
Exact Mass324.12
IUPAC NameN-(8-chloro-5-nitro-1,2,3,4-tetrahydronaphthalen-2-yl)-N-propylpropanamide
SMILESCCCN(C(=O)CC)C1CCc2c([N+](=O)[O-])ccc(Cl)c2C1
InChIInChI=1S/C16H21ClN2O3/c1-3-9-18(16(20)4-2)11-5-6-12-13(10-11)14(17)7-8-15(12)19(21)22/h7-8,11H,3-6,9-10H2,1-2H3
InChIKeyPRJXGRAELVDCHN-UHFFFAOYSA-N
XLogP3.75
TPSA63.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.81
LogP ≤ 53.75
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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Frequently Asked Questions

What is the IUPAC name of N-(8-chloro-5-nitro-1,2,3,4-tetrahydronaphthalen-2-yl)-N-propylpropanamide?
The IUPAC name of N-(8-chloro-5-nitro-1,2,3,4-tetrahydronaphthalen-2-yl)-N-propylpropanamide (CID 14969234) is N-(8-chloro-5-nitro-1,2,3,4-tetrahydronaphthalen-2-yl)-N-propylpropanamide.
What is the SMILES notation for N-(8-chloro-5-nitro-1,2,3,4-tetrahydronaphthalen-2-yl)-N-propylpropanamide?
The canonical SMILES for N-(8-chloro-5-nitro-1,2,3,4-tetrahydronaphthalen-2-yl)-N-propylpropanamide is CCCN(C(=O)CC)C1CCc2c([N+](=O)[O-])ccc(Cl)c2C1.
What is the InChIKey of N-(8-chloro-5-nitro-1,2,3,4-tetrahydronaphthalen-2-yl)-N-propylpropanamide?
The InChIKey is PRJXGRAELVDCHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21ClN2O3/c1-3-9-18(16(20)4-2)11-5-6-12-13(10-11)14(17)7-8-15(12)19(21)22/h7-8,11H,3-6,9-10H2,1-2H3.
What are the key properties of N-(8-chloro-5-nitro-1,2,3,4-tetrahydronaphthalen-2-yl)-N-propylpropanamide?
N-(8-chloro-5-nitro-1,2,3,4-tetrahydronaphthalen-2-yl)-N-propylpropanamide has a molecular weight of 324.81 g/mol, XLogP of 3.75, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(8-chloro-5-nitro-1,2,3,4-tetrahydronaphthalen-2-yl)-N-propylpropanamide is sourced from PubChem (CID 14969234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).