N-(3-bromopropyl)-2-iminopyrrolidine-1-carboxamide

C8H14BrN3O — CID 89164144

IUPACN-(3-bromopropyl)-2-iminopyrrolidine-1-carboxamide
SMILES[H]/N=C1\CCCN1C(=O)NCCCBr
InChIInChI=1S/C8H14BrN3O/c9-4-2-5-11-8(13)12-6-1-3-7(12)10/h10H,1-6H2,(H,11,13)/b10-7+
InChIKeyHXDAJPDVAYYRMN-JXMROGBWSA-N
MW248.12 g/mol
LogP1.55
Rot. Bonds3

About N-(3-bromopropyl)-2-iminopyrrolidine-1-carboxamide

N-(3-bromopropyl)-2-iminopyrrolidine-1-carboxamide (PubChem CID 89164144) has the molecular formula C8H14BrN3O and a molecular weight of 248.12 g/mol. Its IUPAC name is N-(3-bromopropyl)-2-iminopyrrolidine-1-carboxamide.

Molecular Properties

Compound NameN-(3-bromopropyl)-2-iminopyrrolidine-1-carboxamide
PubChem CID89164144
Molecular FormulaC8H14BrN3O
Molecular Weight248.12 g/mol
Exact Mass247.03
IUPAC NameN-(3-bromopropyl)-2-iminopyrrolidine-1-carboxamide
SMILES[H]/N=C1\CCCN1C(=O)NCCCBr
InChIInChI=1S/C8H14BrN3O/c9-4-2-5-11-8(13)12-6-1-3-7(12)10/h10H,1-6H2,(H,11,13)/b10-7+
InChIKeyHXDAJPDVAYYRMN-JXMROGBWSA-N
XLogP1.55
TPSA56.19 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.12
LogP ≤ 51.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(3-bromopropyl)-2-iminopyrrolidine-1-carboxamide?
The IUPAC name of N-(3-bromopropyl)-2-iminopyrrolidine-1-carboxamide (CID 89164144) is N-(3-bromopropyl)-2-iminopyrrolidine-1-carboxamide.
What is the SMILES notation for N-(3-bromopropyl)-2-iminopyrrolidine-1-carboxamide?
The canonical SMILES for N-(3-bromopropyl)-2-iminopyrrolidine-1-carboxamide is [H]/N=C1\CCCN1C(=O)NCCCBr.
What is the InChIKey of N-(3-bromopropyl)-2-iminopyrrolidine-1-carboxamide?
The InChIKey is HXDAJPDVAYYRMN-JXMROGBWSA-N. The full InChI is InChI=1S/C8H14BrN3O/c9-4-2-5-11-8(13)12-6-1-3-7(12)10/h10H,1-6H2,(H,11,13)/b10-7+.
What are the key properties of N-(3-bromopropyl)-2-iminopyrrolidine-1-carboxamide?
N-(3-bromopropyl)-2-iminopyrrolidine-1-carboxamide has a molecular weight of 248.12 g/mol, XLogP of 1.55, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-bromopropyl)-2-iminopyrrolidine-1-carboxamide is sourced from PubChem (CID 89164144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).