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

C12H16ClN3O3 — CID 119280308

IUPACN-[(2-nitrophenyl)methyl]pyrrolidine-2-carboxamide;hydrochloride
SMILESCl.O=C(NCc1ccccc1[N+](=O)[O-])C1CCCN1
InChIInChI=1S/C12H15N3O3.ClH/c16-12(10-5-3-7-13-10)14-8-9-4-1-2-6-11(9)15(17)18;/h1-2,4,6,10,13H,3,5,7-8H2,(H,14,16);1H
InChIKeyZXHOWAHDVPLNOS-UHFFFAOYSA-N
MW285.73 g/mol
LogP1.38
Rot. Bonds4

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

N-[(2-nitrophenyl)methyl]pyrrolidine-2-carboxamide;hydrochloride (PubChem CID 119280308) has the molecular formula C12H16ClN3O3 and a molecular weight of 285.73 g/mol. Its IUPAC name is N-[(2-nitrophenyl)methyl]pyrrolidine-2-carboxamide;hydrochloride.

Molecular Properties

Compound NameN-[(2-nitrophenyl)methyl]pyrrolidine-2-carboxamide;hydrochloride
PubChem CID119280308
Molecular FormulaC12H16ClN3O3
Molecular Weight285.73 g/mol
Exact Mass285.09
IUPAC NameN-[(2-nitrophenyl)methyl]pyrrolidine-2-carboxamide;hydrochloride
SMILESCl.O=C(NCc1ccccc1[N+](=O)[O-])C1CCCN1
InChIInChI=1S/C12H15N3O3.ClH/c16-12(10-5-3-7-13-10)14-8-9-4-1-2-6-11(9)15(17)18;/h1-2,4,6,10,13H,3,5,7-8H2,(H,14,16);1H
InChIKeyZXHOWAHDVPLNOS-UHFFFAOYSA-N
XLogP1.38
TPSA84.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.73
LogP ≤ 51.38
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

(2S)-N-[(2-methyl-3-nitrophenyl)methyl]piperidine-2-carboxamide
CID 103109314
(2S)-N-[(2-bromophenyl)methyl]pyrrolidine-2-carboxamide
CID 61402429
N-[[2-(hydroxymethyl)phenyl]methyl]piperidine-2-carboxamide
CID 126781786
(2S)-N-[(2-methylphenyl)methyl]piperidine-2-carboxamide;hydrochloride
CID 119688344
N-[(2-nitrophenyl)methyl]pyrrolidine-3-carboxamide
CID 63006596
2-(2-nitrophenyl)-N-(pyrrolidin-2-ylmethyl)acetamide
CID 62541799
N-benzylpiperidine-2-carboxamide;hydrochloride
CID 53410820
N-[[2-(methoxymethyl)phenyl]methyl]pyrrolidine-2-carboxamide
CID 60740965
(2R)-N-(naphthalen-1-ylmethyl)piperidine-2-carboxamide
CID 103808745
N-[[2-(piperidin-1-ylmethyl)phenyl]methyl]pyrrolidine-2-carboxamide
CID 119836618
(2S)-N-(2-nitrophenyl)sulfanylpyrrolidine-2-carboxamide
CID 87823456
(2S)-N-[[2-(trifluoromethyl)phenyl]methyl]piperidine-2-carboxamide;hydrochloride
CID 119705503

Frequently Asked Questions

What is the IUPAC name of N-[(2-nitrophenyl)methyl]pyrrolidine-2-carboxamide;hydrochloride?
The IUPAC name of N-[(2-nitrophenyl)methyl]pyrrolidine-2-carboxamide;hydrochloride (CID 119280308) is N-[(2-nitrophenyl)methyl]pyrrolidine-2-carboxamide;hydrochloride.
What is the SMILES notation for N-[(2-nitrophenyl)methyl]pyrrolidine-2-carboxamide;hydrochloride?
The canonical SMILES for N-[(2-nitrophenyl)methyl]pyrrolidine-2-carboxamide;hydrochloride is Cl.O=C(NCc1ccccc1[N+](=O)[O-])C1CCCN1.
What is the InChIKey of N-[(2-nitrophenyl)methyl]pyrrolidine-2-carboxamide;hydrochloride?
The InChIKey is ZXHOWAHDVPLNOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O3.ClH/c16-12(10-5-3-7-13-10)14-8-9-4-1-2-6-11(9)15(17)18;/h1-2,4,6,10,13H,3,5,7-8H2,(H,14,16);1H.
What are the key properties of N-[(2-nitrophenyl)methyl]pyrrolidine-2-carboxamide;hydrochloride?
N-[(2-nitrophenyl)methyl]pyrrolidine-2-carboxamide;hydrochloride has a molecular weight of 285.73 g/mol, XLogP of 1.38, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-nitrophenyl)methyl]pyrrolidine-2-carboxamide;hydrochloride is sourced from PubChem (CID 119280308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).