3-(3-bromo-4-fluorophenyl)-N-(diaminomethylidene)aziridine-2-carboxamide

C10H10BrFN4O — CID 146033812

IUPAC3-(3-bromo-4-fluorophenyl)-N-(diaminomethylidene)aziridine-2-carboxamide
SMILESNC(N)=NC(=O)C1NC1c1ccc(F)c(Br)c1
InChIInChI=1S/C10H10BrFN4O/c11-5-3-4(1-2-6(5)12)7-8(15-7)9(17)16-10(13)14/h1-3,7-8,15H,(H4,13,14,16,17)
InChIKeyBPYSYWPJHNKBDZ-UHFFFAOYSA-N
MW301.12 g/mol
LogP0.40
Rot. Bonds2

About 3-(3-bromo-4-fluorophenyl)-N-(diaminomethylidene)aziridine-2-carboxamide

3-(3-bromo-4-fluorophenyl)-N-(diaminomethylidene)aziridine-2-carboxamide (PubChem CID 146033812) has the molecular formula C10H10BrFN4O and a molecular weight of 301.12 g/mol. Its IUPAC name is 3-(3-bromo-4-fluorophenyl)-N-(diaminomethylidene)aziridine-2-carboxamide.

Molecular Properties

Compound Name3-(3-bromo-4-fluorophenyl)-N-(diaminomethylidene)aziridine-2-carboxamide
PubChem CID146033812
Molecular FormulaC10H10BrFN4O
Molecular Weight301.12 g/mol
Exact Mass300.00
IUPAC Name3-(3-bromo-4-fluorophenyl)-N-(diaminomethylidene)aziridine-2-carboxamide
SMILESNC(N)=NC(=O)C1NC1c1ccc(F)c(Br)c1
InChIInChI=1S/C10H10BrFN4O/c11-5-3-4(1-2-6(5)12)7-8(15-7)9(17)16-10(13)14/h1-3,7-8,15H,(H4,13,14,16,17)
InChIKeyBPYSYWPJHNKBDZ-UHFFFAOYSA-N
XLogP0.40
TPSA103.41 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.12
LogP ≤ 50.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(3-bromo-4-fluorophenyl)-N-(diaminomethylidene)aziridine-2-carboxamide?
The IUPAC name of 3-(3-bromo-4-fluorophenyl)-N-(diaminomethylidene)aziridine-2-carboxamide (CID 146033812) is 3-(3-bromo-4-fluorophenyl)-N-(diaminomethylidene)aziridine-2-carboxamide.
What is the SMILES notation for 3-(3-bromo-4-fluorophenyl)-N-(diaminomethylidene)aziridine-2-carboxamide?
The canonical SMILES for 3-(3-bromo-4-fluorophenyl)-N-(diaminomethylidene)aziridine-2-carboxamide is NC(N)=NC(=O)C1NC1c1ccc(F)c(Br)c1.
What is the InChIKey of 3-(3-bromo-4-fluorophenyl)-N-(diaminomethylidene)aziridine-2-carboxamide?
The InChIKey is BPYSYWPJHNKBDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10BrFN4O/c11-5-3-4(1-2-6(5)12)7-8(15-7)9(17)16-10(13)14/h1-3,7-8,15H,(H4,13,14,16,17).
What are the key properties of 3-(3-bromo-4-fluorophenyl)-N-(diaminomethylidene)aziridine-2-carboxamide?
3-(3-bromo-4-fluorophenyl)-N-(diaminomethylidene)aziridine-2-carboxamide has a molecular weight of 301.12 g/mol, XLogP of 0.40, 2 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-bromo-4-fluorophenyl)-N-(diaminomethylidene)aziridine-2-carboxamide is sourced from PubChem (CID 146033812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).