[2-(aminomethyl)pyrrolidin-1-yl]-(4-nitrophenyl)methanone

C12H15N3O3 — CID 81482483

IUPAC[2-(aminomethyl)pyrrolidin-1-yl]-(4-nitrophenyl)methanone
SMILESNCC1CCCN1C(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C12H15N3O3/c13-8-11-2-1-7-14(11)12(16)9-3-5-10(6-4-9)15(17)18/h3-6,11H,1-2,7-8,13H2
InChIKeyCCLWLVRMFMKIQN-UHFFFAOYSA-N
MW249.27 g/mol
LogP1.16
Rot. Bonds3

About [2-(aminomethyl)pyrrolidin-1-yl]-(4-nitrophenyl)methanone

[2-(aminomethyl)pyrrolidin-1-yl]-(4-nitrophenyl)methanone (PubChem CID 81482483) has the molecular formula C12H15N3O3 and a molecular weight of 249.27 g/mol. Its IUPAC name is [2-(aminomethyl)pyrrolidin-1-yl]-(4-nitrophenyl)methanone.

Molecular Properties

Compound Name[2-(aminomethyl)pyrrolidin-1-yl]-(4-nitrophenyl)methanone
PubChem CID81482483
Molecular FormulaC12H15N3O3
Molecular Weight249.27 g/mol
Exact Mass249.11
IUPAC Name[2-(aminomethyl)pyrrolidin-1-yl]-(4-nitrophenyl)methanone
SMILESNCC1CCCN1C(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C12H15N3O3/c13-8-11-2-1-7-14(11)12(16)9-3-5-10(6-4-9)15(17)18/h3-6,11H,1-2,7-8,13H2
InChIKeyCCLWLVRMFMKIQN-UHFFFAOYSA-N
XLogP1.16
TPSA89.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.27
LogP ≤ 51.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[2-(aminomethyl)pyrrolidin-1-yl]-(2-methyl-4-nitrophenyl)methanone
CID 81483341
[2-(aminomethyl)pyrrolidin-1-yl]-(2-bromo-5-nitrophenyl)methanone
CID 115312066
[2-(aminomethyl)-4-ethylpiperidin-1-yl]-(4-nitrophenyl)methanone
CID 103352434
[2-(aminomethyl)pyrrolidin-1-yl]-(4-bromophenyl)methanone
CID 66861500
[(2S)-2-(aminomethyl)pyrrolidin-1-yl]-phenylmethanone
CID 28706917
[2-(aminomethyl)pyrrolidin-1-yl]-(2-bromo-4-nitrophenyl)methanone;hydrochloride
CID 119632797
(E)-1-[2-(aminomethyl)pyrrolidin-1-yl]-3-(4-nitrophenyl)prop-2-en-1-one
CID 81482577
[2-[(2-chlorophenyl)methyl]pyrrolidin-1-yl]-(4-nitrophenyl)methanone
CID 60574653
[2-(aminomethyl)pyrrolidin-1-yl]-(4-methylsulfanyl-3-nitrophenyl)methanone
CID 119633409
[2-(aminomethyl)piperidin-1-yl]-(4-aminophenyl)methanone
CID 122080310
[(2S)-2-(aminomethyl)pyrrolidin-1-yl]-(4-methoxyphenyl)methanone
CID 28706941
[2-(aminomethyl)piperidin-1-yl]-(4-fluorophenyl)methanone
CID 55210990

Frequently Asked Questions

What is the IUPAC name of [2-(aminomethyl)pyrrolidin-1-yl]-(4-nitrophenyl)methanone?
The IUPAC name of [2-(aminomethyl)pyrrolidin-1-yl]-(4-nitrophenyl)methanone (CID 81482483) is [2-(aminomethyl)pyrrolidin-1-yl]-(4-nitrophenyl)methanone.
What is the SMILES notation for [2-(aminomethyl)pyrrolidin-1-yl]-(4-nitrophenyl)methanone?
The canonical SMILES for [2-(aminomethyl)pyrrolidin-1-yl]-(4-nitrophenyl)methanone is NCC1CCCN1C(=O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of [2-(aminomethyl)pyrrolidin-1-yl]-(4-nitrophenyl)methanone?
The InChIKey is CCLWLVRMFMKIQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O3/c13-8-11-2-1-7-14(11)12(16)9-3-5-10(6-4-9)15(17)18/h3-6,11H,1-2,7-8,13H2.
What are the key properties of [2-(aminomethyl)pyrrolidin-1-yl]-(4-nitrophenyl)methanone?
[2-(aminomethyl)pyrrolidin-1-yl]-(4-nitrophenyl)methanone has a molecular weight of 249.27 g/mol, XLogP of 1.16, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(aminomethyl)pyrrolidin-1-yl]-(4-nitrophenyl)methanone is sourced from PubChem (CID 81482483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).