N-[2-(2-nitrophenyl)ethyl]pyrrolidine-3-carboxamide;hydrochloride

C13H18ClN3O3 — CID 119802906

IUPACN-[2-(2-nitrophenyl)ethyl]pyrrolidine-3-carboxamide;hydrochloride
SMILESCl.O=C(NCCc1ccccc1[N+](=O)[O-])C1CCNC1
InChIInChI=1S/C13H17N3O3.ClH/c17-13(11-5-7-14-9-11)15-8-6-10-3-1-2-4-12(10)16(18)19;/h1-4,11,14H,5-9H2,(H,15,17);1H
InChIKeyWGEIAHQKIZJNNR-UHFFFAOYSA-N
MW299.76 g/mol
LogP1.28
Rot. Bonds5

About N-[2-(2-nitrophenyl)ethyl]pyrrolidine-3-carboxamide;hydrochloride

N-[2-(2-nitrophenyl)ethyl]pyrrolidine-3-carboxamide;hydrochloride (PubChem CID 119802906) has the molecular formula C13H18ClN3O3 and a molecular weight of 299.76 g/mol. Its IUPAC name is N-[2-(2-nitrophenyl)ethyl]pyrrolidine-3-carboxamide;hydrochloride.

Molecular Properties

Compound NameN-[2-(2-nitrophenyl)ethyl]pyrrolidine-3-carboxamide;hydrochloride
PubChem CID119802906
Molecular FormulaC13H18ClN3O3
Molecular Weight299.76 g/mol
Exact Mass299.10
IUPAC NameN-[2-(2-nitrophenyl)ethyl]pyrrolidine-3-carboxamide;hydrochloride
SMILESCl.O=C(NCCc1ccccc1[N+](=O)[O-])C1CCNC1
InChIInChI=1S/C13H17N3O3.ClH/c17-13(11-5-7-14-9-11)15-8-6-10-3-1-2-4-12(10)16(18)19;/h1-4,11,14H,5-9H2,(H,15,17);1H
InChIKeyWGEIAHQKIZJNNR-UHFFFAOYSA-N
XLogP1.28
TPSA84.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.76
LogP ≤ 51.28
H-Bond Donors ≤ 52
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

N-[(2-nitrophenyl)methyl]pyrrolidine-3-carboxamide
CID 63006596
N-[2-(2-nitroanilino)ethyl]pyrrolidine-3-carboxamide
CID 119692403
N-[2-(4-nitrophenyl)ethyl]pyrrolidine-3-carboxamide;hydrochloride
CID 119745885
N-[(2-methyl-3-nitrophenyl)methyl]pyrrolidine-3-carboxamide
CID 103109325
N-[2-(2-ethoxyphenyl)ethyl]pyrrolidine-3-carboxamide
CID 119772912
N-methyl-N-[(2-nitrophenyl)methyl]pyrrolidine-3-carboxamide;hydrochloride
CID 119723179
N-[2-(1-benzofuran-3-yl)ethyl]pyrrolidine-3-carboxamide
CID 115159596
5-cyclopropyl-N-[2-(2-nitrophenyl)ethyl]pyrrolidine-2-carboxamide
CID 136550915
N-[2-(2-nitrophenyl)ethyl]acetamide;hydrochloride
CID 119093580
N-[2-(2,5-difluorophenyl)ethyl]pyrrolidine-3-carboxamide
CID 115159581
(3R)-N-[2-(4-nitrophenyl)ethyl]piperidine-3-carboxamide
CID 81140879
(3R,4S)-4-(1-methylpyrazol-4-yl)-N-[2-(2-nitrophenyl)ethyl]pyrrolidine-3-carboxamide;hydrochloride
CID 120934969

Frequently Asked Questions

What is the IUPAC name of N-[2-(2-nitrophenyl)ethyl]pyrrolidine-3-carboxamide;hydrochloride?
The IUPAC name of N-[2-(2-nitrophenyl)ethyl]pyrrolidine-3-carboxamide;hydrochloride (CID 119802906) is N-[2-(2-nitrophenyl)ethyl]pyrrolidine-3-carboxamide;hydrochloride.
What is the SMILES notation for N-[2-(2-nitrophenyl)ethyl]pyrrolidine-3-carboxamide;hydrochloride?
The canonical SMILES for N-[2-(2-nitrophenyl)ethyl]pyrrolidine-3-carboxamide;hydrochloride is Cl.O=C(NCCc1ccccc1[N+](=O)[O-])C1CCNC1.
What is the InChIKey of N-[2-(2-nitrophenyl)ethyl]pyrrolidine-3-carboxamide;hydrochloride?
The InChIKey is WGEIAHQKIZJNNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O3.ClH/c17-13(11-5-7-14-9-11)15-8-6-10-3-1-2-4-12(10)16(18)19;/h1-4,11,14H,5-9H2,(H,15,17);1H.
What are the key properties of N-[2-(2-nitrophenyl)ethyl]pyrrolidine-3-carboxamide;hydrochloride?
N-[2-(2-nitrophenyl)ethyl]pyrrolidine-3-carboxamide;hydrochloride has a molecular weight of 299.76 g/mol, XLogP of 1.28, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2-nitrophenyl)ethyl]pyrrolidine-3-carboxamide;hydrochloride is sourced from PubChem (CID 119802906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).