N-(4-bromo-2,3-dichlorophenyl)-1-prop-2-enylimidazol-2-amine

C12H10BrCl2N3 — CID 114002343

IUPACN-(4-bromo-2,3-dichlorophenyl)-1-prop-2-enylimidazol-2-amine
SMILESC=CCn1ccnc1Nc1ccc(Br)c(Cl)c1Cl
InChIInChI=1S/C12H10BrCl2N3/c1-2-6-18-7-5-16-12(18)17-9-4-3-8(13)10(14)11(9)15/h2-5,7H,1,6H2,(H,16,17)
InChIKeyURIHWEVQBIONRJ-UHFFFAOYSA-N
MW347.04 g/mol
LogP4.88
Rot. Bonds4

About N-(4-bromo-2,3-dichlorophenyl)-1-prop-2-enylimidazol-2-amine

N-(4-bromo-2,3-dichlorophenyl)-1-prop-2-enylimidazol-2-amine (PubChem CID 114002343) has the molecular formula C12H10BrCl2N3 and a molecular weight of 347.04 g/mol. Its IUPAC name is N-(4-bromo-2,3-dichlorophenyl)-1-prop-2-enylimidazol-2-amine.

Molecular Properties

Compound NameN-(4-bromo-2,3-dichlorophenyl)-1-prop-2-enylimidazol-2-amine
PubChem CID114002343
Molecular FormulaC12H10BrCl2N3
Molecular Weight347.04 g/mol
Exact Mass344.94
IUPAC NameN-(4-bromo-2,3-dichlorophenyl)-1-prop-2-enylimidazol-2-amine
SMILESC=CCn1ccnc1Nc1ccc(Br)c(Cl)c1Cl
InChIInChI=1S/C12H10BrCl2N3/c1-2-6-18-7-5-16-12(18)17-9-4-3-8(13)10(14)11(9)15/h2-5,7H,1,6H2,(H,16,17)
InChIKeyURIHWEVQBIONRJ-UHFFFAOYSA-N
XLogP4.88
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.04
LogP ≤ 54.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(4-bromo-2,3-dichlorophenyl)-1-prop-2-enylimidazol-2-amine?
The IUPAC name of N-(4-bromo-2,3-dichlorophenyl)-1-prop-2-enylimidazol-2-amine (CID 114002343) is N-(4-bromo-2,3-dichlorophenyl)-1-prop-2-enylimidazol-2-amine.
What is the SMILES notation for N-(4-bromo-2,3-dichlorophenyl)-1-prop-2-enylimidazol-2-amine?
The canonical SMILES for N-(4-bromo-2,3-dichlorophenyl)-1-prop-2-enylimidazol-2-amine is C=CCn1ccnc1Nc1ccc(Br)c(Cl)c1Cl.
What is the InChIKey of N-(4-bromo-2,3-dichlorophenyl)-1-prop-2-enylimidazol-2-amine?
The InChIKey is URIHWEVQBIONRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10BrCl2N3/c1-2-6-18-7-5-16-12(18)17-9-4-3-8(13)10(14)11(9)15/h2-5,7H,1,6H2,(H,16,17).
What are the key properties of N-(4-bromo-2,3-dichlorophenyl)-1-prop-2-enylimidazol-2-amine?
N-(4-bromo-2,3-dichlorophenyl)-1-prop-2-enylimidazol-2-amine has a molecular weight of 347.04 g/mol, XLogP of 4.88, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromo-2,3-dichlorophenyl)-1-prop-2-enylimidazol-2-amine is sourced from PubChem (CID 114002343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).