N'-[3-(4-bromobenzoyl)-1-cyano-6,7-dihydro-5H-pyrrolizin-2-yl]-N,N-dimethylmethanimidamide

C18H17BrN4O — CID 2834658

IUPACN'-[3-(4-bromobenzoyl)-1-cyano-6,7-dihydro-5H-pyrrolizin-2-yl]-N,N-dimethylmethanimidamide
SMILESCN(C)/C=N/c1c(C#N)c2n(c1C(=O)c1ccc(Br)cc1)CCC2
InChIInChI=1S/C18H17BrN4O/c1-22(2)11-21-16-14(10-20)15-4-3-9-23(15)17(16)18(24)12-5-7-13(19)8-6-12/h5-8,11H,3-4,9H2,1-2H3/b21-11+
InChIKeyXRCQUZUWEVFPOR-SRZZPIQSSA-N
MW385.27 g/mol
LogP3.52
Rot. Bonds4

About N'-[3-(4-bromobenzoyl)-1-cyano-6,7-dihydro-5H-pyrrolizin-2-yl]-N,N-dimethylmethanimidamide

N'-[3-(4-bromobenzoyl)-1-cyano-6,7-dihydro-5H-pyrrolizin-2-yl]-N,N-dimethylmethanimidamide (PubChem CID 2834658) has the molecular formula C18H17BrN4O and a molecular weight of 385.27 g/mol. Its IUPAC name is N'-[3-(4-bromobenzoyl)-1-cyano-6,7-dihydro-5H-pyrrolizin-2-yl]-N,N-dimethylmethanimidamide.

Molecular Properties

Compound NameN'-[3-(4-bromobenzoyl)-1-cyano-6,7-dihydro-5H-pyrrolizin-2-yl]-N,N-dimethylmethanimidamide
PubChem CID2834658
Molecular FormulaC18H17BrN4O
Molecular Weight385.27 g/mol
Exact Mass384.06
IUPAC NameN'-[3-(4-bromobenzoyl)-1-cyano-6,7-dihydro-5H-pyrrolizin-2-yl]-N,N-dimethylmethanimidamide
SMILESCN(C)/C=N/c1c(C#N)c2n(c1C(=O)c1ccc(Br)cc1)CCC2
InChIInChI=1S/C18H17BrN4O/c1-22(2)11-21-16-14(10-20)15-4-3-9-23(15)17(16)18(24)12-5-7-13(19)8-6-12/h5-8,11H,3-4,9H2,1-2H3/b21-11+
InChIKeyXRCQUZUWEVFPOR-SRZZPIQSSA-N
XLogP3.52
TPSA61.39 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.27
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N'-[3-(4-bromobenzoyl)-1-cyano-6,7-dihydro-5H-pyrrolizin-2-yl]-N,N-dimethylmethanimidamide?
The IUPAC name of N'-[3-(4-bromobenzoyl)-1-cyano-6,7-dihydro-5H-pyrrolizin-2-yl]-N,N-dimethylmethanimidamide (CID 2834658) is N'-[3-(4-bromobenzoyl)-1-cyano-6,7-dihydro-5H-pyrrolizin-2-yl]-N,N-dimethylmethanimidamide.
What is the SMILES notation for N'-[3-(4-bromobenzoyl)-1-cyano-6,7-dihydro-5H-pyrrolizin-2-yl]-N,N-dimethylmethanimidamide?
The canonical SMILES for N'-[3-(4-bromobenzoyl)-1-cyano-6,7-dihydro-5H-pyrrolizin-2-yl]-N,N-dimethylmethanimidamide is CN(C)/C=N/c1c(C#N)c2n(c1C(=O)c1ccc(Br)cc1)CCC2.
What is the InChIKey of N'-[3-(4-bromobenzoyl)-1-cyano-6,7-dihydro-5H-pyrrolizin-2-yl]-N,N-dimethylmethanimidamide?
The InChIKey is XRCQUZUWEVFPOR-SRZZPIQSSA-N. The full InChI is InChI=1S/C18H17BrN4O/c1-22(2)11-21-16-14(10-20)15-4-3-9-23(15)17(16)18(24)12-5-7-13(19)8-6-12/h5-8,11H,3-4,9H2,1-2H3/b21-11+.
What are the key properties of N'-[3-(4-bromobenzoyl)-1-cyano-6,7-dihydro-5H-pyrrolizin-2-yl]-N,N-dimethylmethanimidamide?
N'-[3-(4-bromobenzoyl)-1-cyano-6,7-dihydro-5H-pyrrolizin-2-yl]-N,N-dimethylmethanimidamide has a molecular weight of 385.27 g/mol, XLogP of 3.52, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[3-(4-bromobenzoyl)-1-cyano-6,7-dihydro-5H-pyrrolizin-2-yl]-N,N-dimethylmethanimidamide is sourced from PubChem (CID 2834658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).