3-bromo-N-propylbenzamide

C10H12BrNO — CID 3118655

IUPAC3-bromo-N-propylbenzamide
SMILESCCCNC(=O)c1cccc(Br)c1
InChIInChI=1S/C10H12BrNO/c1-2-6-12-10(13)8-4-3-5-9(11)7-8/h3-5,7H,2,6H2,1H3,(H,12,13)
InChIKeyBNLCNTGICCHYNX-UHFFFAOYSA-N
MW242.12 g/mol
LogP2.59
Rot. Bonds3

About 3-bromo-N-propylbenzamide

3-bromo-N-propylbenzamide (PubChem CID 3118655) has the molecular formula C10H12BrNO and a molecular weight of 242.12 g/mol. Its IUPAC name is 3-bromo-N-propylbenzamide.

Molecular Properties

Compound Name3-bromo-N-propylbenzamide
PubChem CID3118655
Molecular FormulaC10H12BrNO
Molecular Weight242.12 g/mol
Exact Mass241.01
IUPAC Name3-bromo-N-propylbenzamide
SMILESCCCNC(=O)c1cccc(Br)c1
InChIInChI=1S/C10H12BrNO/c1-2-6-12-10(13)8-4-3-5-9(11)7-8/h3-5,7H,2,6H2,1H3,(H,12,13)
InChIKeyBNLCNTGICCHYNX-UHFFFAOYSA-N
XLogP2.59
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.12
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-propylbenzamide?
The IUPAC name of 3-bromo-N-propylbenzamide (CID 3118655) is 3-bromo-N-propylbenzamide.
What is the SMILES notation for 3-bromo-N-propylbenzamide?
The canonical SMILES for 3-bromo-N-propylbenzamide is CCCNC(=O)c1cccc(Br)c1.
What is the InChIKey of 3-bromo-N-propylbenzamide?
The InChIKey is BNLCNTGICCHYNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12BrNO/c1-2-6-12-10(13)8-4-3-5-9(11)7-8/h3-5,7H,2,6H2,1H3,(H,12,13).
What are the key properties of 3-bromo-N-propylbenzamide?
3-bromo-N-propylbenzamide has a molecular weight of 242.12 g/mol, XLogP of 2.59, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-propylbenzamide is sourced from PubChem (CID 3118655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).