(E)-1-[2-(aminomethyl)pyrrolidin-1-yl]-3-(4-nitrophenyl)prop-2-en-1-one

C14H17N3O3 — CID 81482577

IUPAC(E)-1-[2-(aminomethyl)pyrrolidin-1-yl]-3-(4-nitrophenyl)prop-2-en-1-one
SMILESNCC1CCCN1C(=O)/C=C/c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C14H17N3O3/c15-10-13-2-1-9-16(13)14(18)8-5-11-3-6-12(7-4-11)17(19)20/h3-8,13H,1-2,9-10,15H2/b8-5+
InChIKeyLHEKVPRVFUISOV-VMPITWQZSA-N
MW275.31 g/mol
LogP1.56
Rot. Bonds4

About (E)-1-[2-(aminomethyl)pyrrolidin-1-yl]-3-(4-nitrophenyl)prop-2-en-1-one

(E)-1-[2-(aminomethyl)pyrrolidin-1-yl]-3-(4-nitrophenyl)prop-2-en-1-one (PubChem CID 81482577) has the molecular formula C14H17N3O3 and a molecular weight of 275.31 g/mol. Its IUPAC name is (E)-1-[2-(aminomethyl)pyrrolidin-1-yl]-3-(4-nitrophenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[2-(aminomethyl)pyrrolidin-1-yl]-3-(4-nitrophenyl)prop-2-en-1-one
PubChem CID81482577
Molecular FormulaC14H17N3O3
Molecular Weight275.31 g/mol
Exact Mass275.13
IUPAC Name(E)-1-[2-(aminomethyl)pyrrolidin-1-yl]-3-(4-nitrophenyl)prop-2-en-1-one
SMILESNCC1CCCN1C(=O)/C=C/c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C14H17N3O3/c15-10-13-2-1-9-16(13)14(18)8-5-11-3-6-12(7-4-11)17(19)20/h3-8,13H,1-2,9-10,15H2/b8-5+
InChIKeyLHEKVPRVFUISOV-VMPITWQZSA-N
XLogP1.56
TPSA89.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.31
LogP ≤ 51.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-1-[2-(aminomethyl)pyrrolidin-1-yl]-3-(4-nitrophenyl)prop-2-en-1-one?
The IUPAC name of (E)-1-[2-(aminomethyl)pyrrolidin-1-yl]-3-(4-nitrophenyl)prop-2-en-1-one (CID 81482577) is (E)-1-[2-(aminomethyl)pyrrolidin-1-yl]-3-(4-nitrophenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-1-[2-(aminomethyl)pyrrolidin-1-yl]-3-(4-nitrophenyl)prop-2-en-1-one?
The canonical SMILES for (E)-1-[2-(aminomethyl)pyrrolidin-1-yl]-3-(4-nitrophenyl)prop-2-en-1-one is NCC1CCCN1C(=O)/C=C/c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of (E)-1-[2-(aminomethyl)pyrrolidin-1-yl]-3-(4-nitrophenyl)prop-2-en-1-one?
The InChIKey is LHEKVPRVFUISOV-VMPITWQZSA-N. The full InChI is InChI=1S/C14H17N3O3/c15-10-13-2-1-9-16(13)14(18)8-5-11-3-6-12(7-4-11)17(19)20/h3-8,13H,1-2,9-10,15H2/b8-5+.
What are the key properties of (E)-1-[2-(aminomethyl)pyrrolidin-1-yl]-3-(4-nitrophenyl)prop-2-en-1-one?
(E)-1-[2-(aminomethyl)pyrrolidin-1-yl]-3-(4-nitrophenyl)prop-2-en-1-one has a molecular weight of 275.31 g/mol, XLogP of 1.56, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[2-(aminomethyl)pyrrolidin-1-yl]-3-(4-nitrophenyl)prop-2-en-1-one is sourced from PubChem (CID 81482577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).