N-[2-(4-chlorophenyl)ethyl]-4-nitro-1H-pyrrole-2-carboxamide

C13H12ClN3O3 — CID 9403278

IUPACN-[2-(4-chlorophenyl)ethyl]-4-nitro-1H-pyrrole-2-carboxamide
SMILESO=C(NCCc1ccc(Cl)cc1)c1cc([N+](=O)[O-])c[nH]1
InChIInChI=1S/C13H12ClN3O3/c14-10-3-1-9(2-4-10)5-6-15-13(18)12-7-11(8-16-12)17(19)20/h1-4,7-8,16H,5-6H2,(H,15,18)
InChIKeyBANZOJWOFATZJK-UHFFFAOYSA-N
MW293.71 g/mol
LogP2.55
Rot. Bonds5

About N-[2-(4-chlorophenyl)ethyl]-4-nitro-1H-pyrrole-2-carboxamide

N-[2-(4-chlorophenyl)ethyl]-4-nitro-1H-pyrrole-2-carboxamide (PubChem CID 9403278) has the molecular formula C13H12ClN3O3 and a molecular weight of 293.71 g/mol. Its IUPAC name is N-[2-(4-chlorophenyl)ethyl]-4-nitro-1H-pyrrole-2-carboxamide.

Molecular Properties

Compound NameN-[2-(4-chlorophenyl)ethyl]-4-nitro-1H-pyrrole-2-carboxamide
PubChem CID9403278
Molecular FormulaC13H12ClN3O3
Molecular Weight293.71 g/mol
Exact Mass293.06
IUPAC NameN-[2-(4-chlorophenyl)ethyl]-4-nitro-1H-pyrrole-2-carboxamide
SMILESO=C(NCCc1ccc(Cl)cc1)c1cc([N+](=O)[O-])c[nH]1
InChIInChI=1S/C13H12ClN3O3/c14-10-3-1-9(2-4-10)5-6-15-13(18)12-7-11(8-16-12)17(19)20/h1-4,7-8,16H,5-6H2,(H,15,18)
InChIKeyBANZOJWOFATZJK-UHFFFAOYSA-N
XLogP2.55
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 ≤ 52.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-[4-(2-chloroethyl)phenyl]-4-nitro-1H-pyrrole-2-carboxamide
CID 114299117
N-[4-(2-bromoethyl)phenyl]-4-nitro-1H-pyrrole-2-carboxamide
CID 114310158
N-[3-(2-chloroethoxy)propyl]-4-nitro-1H-pyrrole-2-carboxamide
CID 114171349
4-nitro-N-(3-sulfamoylpropyl)-1H-pyrrole-2-carboxamide
CID 61131829
N-(3-chloro-2,2-dimethylpropyl)-4-nitro-1H-pyrrole-2-carboxamide
CID 115364680
4-nitro-N-[2-[(2S)-pyrrolidin-2-yl]ethyl]-1H-pyrrole-2-carboxamide
CID 104955047
methyl 2-[(4-nitro-1H-pyrrole-2-carbonyl)amino]acetate
CID 43408669
4-nitro-N-(2-piperazin-1-ylethyl)-1H-pyrrole-2-carboxamide
CID 43600166
2-amino-N-[2-(4-chlorophenyl)ethyl]-5-hydroxybenzamide
CID 107074342
N-[2-(4-chlorophenyl)ethyl]-5-methyl-4-nitrothiophene-2-carboxamide
CID 46671339
N-[2-(cycloheptylamino)ethyl]-4-nitro-1H-pyrrole-2-carboxamide;hydrochloride
CID 119619170
5-bromo-N-[2-(4-nitrophenyl)ethyl]pyridine-2-carboxamide
CID 62954085

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-chlorophenyl)ethyl]-4-nitro-1H-pyrrole-2-carboxamide?
The IUPAC name of N-[2-(4-chlorophenyl)ethyl]-4-nitro-1H-pyrrole-2-carboxamide (CID 9403278) is N-[2-(4-chlorophenyl)ethyl]-4-nitro-1H-pyrrole-2-carboxamide.
What is the SMILES notation for N-[2-(4-chlorophenyl)ethyl]-4-nitro-1H-pyrrole-2-carboxamide?
The canonical SMILES for N-[2-(4-chlorophenyl)ethyl]-4-nitro-1H-pyrrole-2-carboxamide is O=C(NCCc1ccc(Cl)cc1)c1cc([N+](=O)[O-])c[nH]1.
What is the InChIKey of N-[2-(4-chlorophenyl)ethyl]-4-nitro-1H-pyrrole-2-carboxamide?
The InChIKey is BANZOJWOFATZJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClN3O3/c14-10-3-1-9(2-4-10)5-6-15-13(18)12-7-11(8-16-12)17(19)20/h1-4,7-8,16H,5-6H2,(H,15,18).
What are the key properties of N-[2-(4-chlorophenyl)ethyl]-4-nitro-1H-pyrrole-2-carboxamide?
N-[2-(4-chlorophenyl)ethyl]-4-nitro-1H-pyrrole-2-carboxamide has a molecular weight of 293.71 g/mol, XLogP of 2.55, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-chlorophenyl)ethyl]-4-nitro-1H-pyrrole-2-carboxamide is sourced from PubChem (CID 9403278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).