2-(4-bromo-2,3-dichloroanilino)-N-(cyclopropylmethyl)acetamide

C12H13BrCl2N2O — CID 113429963

IUPAC2-(4-bromo-2,3-dichloroanilino)-N-(cyclopropylmethyl)acetamide
SMILESO=C(CNc1ccc(Br)c(Cl)c1Cl)NCC1CC1
InChIInChI=1S/C12H13BrCl2N2O/c13-8-3-4-9(12(15)11(8)14)16-6-10(18)17-5-7-1-2-7/h3-4,7,16H,1-2,5-6H2,(H,17,18)
InChIKeyBBGKTKVZPHWRQM-UHFFFAOYSA-N
MW352.06 g/mol
LogP3.69
Rot. Bonds5

About 2-(4-bromo-2,3-dichloroanilino)-N-(cyclopropylmethyl)acetamide

2-(4-bromo-2,3-dichloroanilino)-N-(cyclopropylmethyl)acetamide (PubChem CID 113429963) has the molecular formula C12H13BrCl2N2O and a molecular weight of 352.06 g/mol. Its IUPAC name is 2-(4-bromo-2,3-dichloroanilino)-N-(cyclopropylmethyl)acetamide.

Molecular Properties

Compound Name2-(4-bromo-2,3-dichloroanilino)-N-(cyclopropylmethyl)acetamide
PubChem CID113429963
Molecular FormulaC12H13BrCl2N2O
Molecular Weight352.06 g/mol
Exact Mass349.96
IUPAC Name2-(4-bromo-2,3-dichloroanilino)-N-(cyclopropylmethyl)acetamide
SMILESO=C(CNc1ccc(Br)c(Cl)c1Cl)NCC1CC1
InChIInChI=1S/C12H13BrCl2N2O/c13-8-3-4-9(12(15)11(8)14)16-6-10(18)17-5-7-1-2-7/h3-4,7,16H,1-2,5-6H2,(H,17,18)
InChIKeyBBGKTKVZPHWRQM-UHFFFAOYSA-N
XLogP3.69
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.06
LogP ≤ 53.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-2,3-dichloroanilino)-N-(cyclopropylmethyl)acetamide?
The IUPAC name of 2-(4-bromo-2,3-dichloroanilino)-N-(cyclopropylmethyl)acetamide (CID 113429963) is 2-(4-bromo-2,3-dichloroanilino)-N-(cyclopropylmethyl)acetamide.
What is the SMILES notation for 2-(4-bromo-2,3-dichloroanilino)-N-(cyclopropylmethyl)acetamide?
The canonical SMILES for 2-(4-bromo-2,3-dichloroanilino)-N-(cyclopropylmethyl)acetamide is O=C(CNc1ccc(Br)c(Cl)c1Cl)NCC1CC1.
What is the InChIKey of 2-(4-bromo-2,3-dichloroanilino)-N-(cyclopropylmethyl)acetamide?
The InChIKey is BBGKTKVZPHWRQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrCl2N2O/c13-8-3-4-9(12(15)11(8)14)16-6-10(18)17-5-7-1-2-7/h3-4,7,16H,1-2,5-6H2,(H,17,18).
What are the key properties of 2-(4-bromo-2,3-dichloroanilino)-N-(cyclopropylmethyl)acetamide?
2-(4-bromo-2,3-dichloroanilino)-N-(cyclopropylmethyl)acetamide has a molecular weight of 352.06 g/mol, XLogP of 3.69, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromo-2,3-dichloroanilino)-N-(cyclopropylmethyl)acetamide is sourced from PubChem (CID 113429963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).