[3-(bromomethyl)pyrrolidin-1-yl]-(3-nitrophenyl)methanone

C12H13BrN2O3 — CID 80666970

IUPAC[3-(bromomethyl)pyrrolidin-1-yl]-(3-nitrophenyl)methanone
SMILESO=C(c1cccc([N+](=O)[O-])c1)N1CCC(CBr)C1
InChIInChI=1S/C12H13BrN2O3/c13-7-9-4-5-14(8-9)12(16)10-2-1-3-11(6-10)15(17)18/h1-3,6,9H,4-5,7-8H2
InChIKeyOWQYLRDMAKVNAF-UHFFFAOYSA-N
MW313.15 g/mol
LogP2.45
Rot. Bonds3

About [3-(bromomethyl)pyrrolidin-1-yl]-(3-nitrophenyl)methanone

[3-(bromomethyl)pyrrolidin-1-yl]-(3-nitrophenyl)methanone (PubChem CID 80666970) has the molecular formula C12H13BrN2O3 and a molecular weight of 313.15 g/mol. Its IUPAC name is [3-(bromomethyl)pyrrolidin-1-yl]-(3-nitrophenyl)methanone.

Molecular Properties

Compound Name[3-(bromomethyl)pyrrolidin-1-yl]-(3-nitrophenyl)methanone
PubChem CID80666970
Molecular FormulaC12H13BrN2O3
Molecular Weight313.15 g/mol
Exact Mass312.01
IUPAC Name[3-(bromomethyl)pyrrolidin-1-yl]-(3-nitrophenyl)methanone
SMILESO=C(c1cccc([N+](=O)[O-])c1)N1CCC(CBr)C1
InChIInChI=1S/C12H13BrN2O3/c13-7-9-4-5-14(8-9)12(16)10-2-1-3-11(6-10)15(17)18/h1-3,6,9H,4-5,7-8H2
InChIKeyOWQYLRDMAKVNAF-UHFFFAOYSA-N
XLogP2.45
TPSA63.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.15
LogP ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[3-(hydroxymethyl)piperidin-1-yl]-(3-nitrophenyl)methanone
CID 3282129
[3-(bromomethyl)pyrrolidin-1-yl]-(3-bromophenyl)methanone
CID 80667449
[3-(bromomethyl)pyrrolidin-1-yl]-(3-iodophenyl)methanone
CID 80668330
[3-(bromomethyl)pyrrolidin-1-yl]-(2-methyl-4-nitrophenyl)methanone
CID 80667020
[3-(2-aminoethyl)piperidin-1-yl]-(3-nitrophenyl)methanone;hydrochloride
CID 120727457
(4-methylpiperidin-1-yl)-(3-nitrophenyl)methanone
CID 711512
[4-(ethylaminomethyl)piperidin-1-yl]-(3-nitrophenyl)methanone;hydrochloride
CID 119648091
(3,4-dihydroxypyrrolidin-1-yl)-(3-nitrophenyl)methanone
CID 106671637
[3-(bromomethyl)pyrrolidin-1-yl]-(5-nitro-1H-pyrrol-2-yl)methanone
CID 80666805
[3-(bromomethyl)pyrrolidin-1-yl]-(2-methoxy-4-nitrophenyl)methanone
CID 104784767
(3-nitrophenyl)-(3-piperazin-1-ylpyrrolidin-1-yl)methanone;hydrochloride
CID 120996882
(3-nitrophenyl)-(3-phenylazepan-1-yl)methanone
CID 90608457

Frequently Asked Questions

What is the IUPAC name of [3-(bromomethyl)pyrrolidin-1-yl]-(3-nitrophenyl)methanone?
The IUPAC name of [3-(bromomethyl)pyrrolidin-1-yl]-(3-nitrophenyl)methanone (CID 80666970) is [3-(bromomethyl)pyrrolidin-1-yl]-(3-nitrophenyl)methanone.
What is the SMILES notation for [3-(bromomethyl)pyrrolidin-1-yl]-(3-nitrophenyl)methanone?
The canonical SMILES for [3-(bromomethyl)pyrrolidin-1-yl]-(3-nitrophenyl)methanone is O=C(c1cccc([N+](=O)[O-])c1)N1CCC(CBr)C1.
What is the InChIKey of [3-(bromomethyl)pyrrolidin-1-yl]-(3-nitrophenyl)methanone?
The InChIKey is OWQYLRDMAKVNAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrN2O3/c13-7-9-4-5-14(8-9)12(16)10-2-1-3-11(6-10)15(17)18/h1-3,6,9H,4-5,7-8H2.
What are the key properties of [3-(bromomethyl)pyrrolidin-1-yl]-(3-nitrophenyl)methanone?
[3-(bromomethyl)pyrrolidin-1-yl]-(3-nitrophenyl)methanone has a molecular weight of 313.15 g/mol, XLogP of 2.45, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(bromomethyl)pyrrolidin-1-yl]-(3-nitrophenyl)methanone is sourced from PubChem (CID 80666970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).