N-(4-bromo-3-methylphenyl)-1-ethyl-4-nitropyrrole-2-carboxamide

C14H14BrN3O3 — CID 43639699

IUPACN-(4-bromo-3-methylphenyl)-1-ethyl-4-nitropyrrole-2-carboxamide
SMILESCCn1cc([N+](=O)[O-])cc1C(=O)Nc1ccc(Br)c(C)c1
InChIInChI=1S/C14H14BrN3O3/c1-3-17-8-11(18(20)21)7-13(17)14(19)16-10-4-5-12(15)9(2)6-10/h4-8H,3H2,1-2H3,(H,16,19)
InChIKeyBSIVLSPYKPBWAZ-UHFFFAOYSA-N
MW352.19 g/mol
LogP3.74
Rot. Bonds4

About N-(4-bromo-3-methylphenyl)-1-ethyl-4-nitropyrrole-2-carboxamide

N-(4-bromo-3-methylphenyl)-1-ethyl-4-nitropyrrole-2-carboxamide (PubChem CID 43639699) has the molecular formula C14H14BrN3O3 and a molecular weight of 352.19 g/mol. Its IUPAC name is N-(4-bromo-3-methylphenyl)-1-ethyl-4-nitropyrrole-2-carboxamide.

Molecular Properties

Compound NameN-(4-bromo-3-methylphenyl)-1-ethyl-4-nitropyrrole-2-carboxamide
PubChem CID43639699
Molecular FormulaC14H14BrN3O3
Molecular Weight352.19 g/mol
Exact Mass351.02
IUPAC NameN-(4-bromo-3-methylphenyl)-1-ethyl-4-nitropyrrole-2-carboxamide
SMILESCCn1cc([N+](=O)[O-])cc1C(=O)Nc1ccc(Br)c(C)c1
InChIInChI=1S/C14H14BrN3O3/c1-3-17-8-11(18(20)21)7-13(17)14(19)16-10-4-5-12(15)9(2)6-10/h4-8H,3H2,1-2H3,(H,16,19)
InChIKeyBSIVLSPYKPBWAZ-UHFFFAOYSA-N
XLogP3.74
TPSA77.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.19
LogP ≤ 53.74
H-Bond Donors ≤ 51
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

1-ethyl-4-nitro-N-(1H-pyrazol-4-yl)pyrrole-2-carboxamide
CID 43639722
N-(4-hydroxyphenyl)-4-nitro-1-propylpyrrole-2-carboxamide
CID 43639974
N-(2-aminophenyl)-1-ethyl-4-nitropyrrole-2-carboxamide
CID 43639733
N-(4-iodophenyl)-4-nitro-1-propylpyrrole-2-carboxamide
CID 61400273
N-(5-bromo-1,3-thiazol-2-yl)-1-ethyl-4-nitropyrrole-2-carboxamide
CID 60783546
N-(4-bromo-3-methylphenyl)-2-fluoro-4-nitrobenzamide
CID 61038158
N-[2-(aminomethyl)phenyl]-1-ethyl-4-nitropyrrole-2-carboxamide
CID 64896420
N-(2-amino-2-methylpropyl)-1-ethyl-4-nitropyrrole-2-carboxamide
CID 113282690
N-(4-bromo-3-methylphenyl)-5-nitro-1-benzofuran-3-carboxamide
CID 23766932
N-(4-bromo-3-methylphenyl)-2-morpholin-4-yl-5-nitrobenzamide
CID 22777311
1-ethyl-N-(4-hydroxycyclohexyl)-4-nitropyrrole-2-carboxamide
CID 43639717
2-bromo-N-(4-fluoro-3-methylphenyl)-5-nitrobenzamide
CID 62812667

Frequently Asked Questions

What is the IUPAC name of N-(4-bromo-3-methylphenyl)-1-ethyl-4-nitropyrrole-2-carboxamide?
The IUPAC name of N-(4-bromo-3-methylphenyl)-1-ethyl-4-nitropyrrole-2-carboxamide (CID 43639699) is N-(4-bromo-3-methylphenyl)-1-ethyl-4-nitropyrrole-2-carboxamide.
What is the SMILES notation for N-(4-bromo-3-methylphenyl)-1-ethyl-4-nitropyrrole-2-carboxamide?
The canonical SMILES for N-(4-bromo-3-methylphenyl)-1-ethyl-4-nitropyrrole-2-carboxamide is CCn1cc([N+](=O)[O-])cc1C(=O)Nc1ccc(Br)c(C)c1.
What is the InChIKey of N-(4-bromo-3-methylphenyl)-1-ethyl-4-nitropyrrole-2-carboxamide?
The InChIKey is BSIVLSPYKPBWAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14BrN3O3/c1-3-17-8-11(18(20)21)7-13(17)14(19)16-10-4-5-12(15)9(2)6-10/h4-8H,3H2,1-2H3,(H,16,19).
What are the key properties of N-(4-bromo-3-methylphenyl)-1-ethyl-4-nitropyrrole-2-carboxamide?
N-(4-bromo-3-methylphenyl)-1-ethyl-4-nitropyrrole-2-carboxamide has a molecular weight of 352.19 g/mol, XLogP of 3.74, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromo-3-methylphenyl)-1-ethyl-4-nitropyrrole-2-carboxamide is sourced from PubChem (CID 43639699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).