N-(2-chloro-2-phenylethyl)-5-nitro-1H-pyrrole-2-carboxamide

C13H12ClN3O3 — CID 114295664

IUPACN-(2-chloro-2-phenylethyl)-5-nitro-1H-pyrrole-2-carboxamide
SMILESO=C(NCC(Cl)c1ccccc1)c1ccc([N+](=O)[O-])[nH]1
InChIInChI=1S/C13H12ClN3O3/c14-10(9-4-2-1-3-5-9)8-15-13(18)11-6-7-12(16-11)17(19)20/h1-7,10,16H,8H2,(H,15,18)
InChIKeyDOXPTKCTAPJUGS-UHFFFAOYSA-N
MW293.71 g/mol
LogP2.63
Rot. Bonds5

About N-(2-chloro-2-phenylethyl)-5-nitro-1H-pyrrole-2-carboxamide

N-(2-chloro-2-phenylethyl)-5-nitro-1H-pyrrole-2-carboxamide (PubChem CID 114295664) has the molecular formula C13H12ClN3O3 and a molecular weight of 293.71 g/mol. Its IUPAC name is N-(2-chloro-2-phenylethyl)-5-nitro-1H-pyrrole-2-carboxamide.

Molecular Properties

Compound NameN-(2-chloro-2-phenylethyl)-5-nitro-1H-pyrrole-2-carboxamide
PubChem CID114295664
Molecular FormulaC13H12ClN3O3
Molecular Weight293.71 g/mol
Exact Mass293.06
IUPAC NameN-(2-chloro-2-phenylethyl)-5-nitro-1H-pyrrole-2-carboxamide
SMILESO=C(NCC(Cl)c1ccccc1)c1ccc([N+](=O)[O-])[nH]1
InChIInChI=1S/C13H12ClN3O3/c14-10(9-4-2-1-3-5-9)8-15-13(18)11-6-7-12(16-11)17(19)20/h1-7,10,16H,8H2,(H,15,18)
InChIKeyDOXPTKCTAPJUGS-UHFFFAOYSA-N
XLogP2.63
TPSA88.03 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.71
LogP ≤ 52.63
H-Bond Donors ≤ 52
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

N-(2-amino-2-phenylethyl)-5-nitro-1H-pyrrole-2-carboxamide
CID 63120540
N-(3-amino-3-phenylpropyl)-5-nitro-1H-pyrrole-2-carboxamide
CID 80506891
N-(3-chlorobutyl)-5-nitro-1H-pyrrole-2-carboxamide
CID 114301740
N-(2-aminoethyl)-5-nitro-1H-pyrrole-2-carboxamide
CID 60964878
N-(1-chloro-3-phenylpropan-2-yl)-5-nitro-1H-pyrrole-2-carboxamide
CID 114300304
5-nitro-N-prop-2-ynyl-1H-pyrrole-2-carboxamide
CID 61068795
N-(5-chloropentyl)-5-nitro-1H-pyrrole-2-carboxamide
CID 107321517
N-[2-(ethylamino)ethyl]-5-nitro-1H-pyrrole-2-carboxamide
CID 62658586
N-(4-hydroxybutyl)-5-nitro-1H-pyrrole-2-carboxamide
CID 106843499
N-(6-bromohexyl)-5-nitro-1H-pyrrole-2-carboxamide
CID 107847468
(2R)-2-[(5-nitro-1H-pyrrole-2-carbonyl)amino]propanoic acid
CID 28741305
N-(2-hydroxy-2-methylbutyl)-5-nitro-1H-pyrrole-2-carboxamide
CID 65114715

Frequently Asked Questions

What is the IUPAC name of N-(2-chloro-2-phenylethyl)-5-nitro-1H-pyrrole-2-carboxamide?
The IUPAC name of N-(2-chloro-2-phenylethyl)-5-nitro-1H-pyrrole-2-carboxamide (CID 114295664) is N-(2-chloro-2-phenylethyl)-5-nitro-1H-pyrrole-2-carboxamide.
What is the SMILES notation for N-(2-chloro-2-phenylethyl)-5-nitro-1H-pyrrole-2-carboxamide?
The canonical SMILES for N-(2-chloro-2-phenylethyl)-5-nitro-1H-pyrrole-2-carboxamide is O=C(NCC(Cl)c1ccccc1)c1ccc([N+](=O)[O-])[nH]1.
What is the InChIKey of N-(2-chloro-2-phenylethyl)-5-nitro-1H-pyrrole-2-carboxamide?
The InChIKey is DOXPTKCTAPJUGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClN3O3/c14-10(9-4-2-1-3-5-9)8-15-13(18)11-6-7-12(16-11)17(19)20/h1-7,10,16H,8H2,(H,15,18).
What are the key properties of N-(2-chloro-2-phenylethyl)-5-nitro-1H-pyrrole-2-carboxamide?
N-(2-chloro-2-phenylethyl)-5-nitro-1H-pyrrole-2-carboxamide has a molecular weight of 293.71 g/mol, XLogP of 2.63, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloro-2-phenylethyl)-5-nitro-1H-pyrrole-2-carboxamide is sourced from PubChem (CID 114295664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).