N-(2-aminophenyl)-1-ethyl-4-nitropyrrole-2-carboxamide

C13H14N4O3 — CID 43639733

IUPACN-(2-aminophenyl)-1-ethyl-4-nitropyrrole-2-carboxamide
SMILESCCn1cc([N+](=O)[O-])cc1C(=O)Nc1ccccc1N
InChIInChI=1S/C13H14N4O3/c1-2-16-8-9(17(19)20)7-12(16)13(18)15-11-6-4-3-5-10(11)14/h3-8H,2,14H2,1H3,(H,15,18)
InChIKeyAVCSPCOFTQYGOJ-UHFFFAOYSA-N
MW274.28 g/mol
LogP2.25
Rot. Bonds4

About N-(2-aminophenyl)-1-ethyl-4-nitropyrrole-2-carboxamide

N-(2-aminophenyl)-1-ethyl-4-nitropyrrole-2-carboxamide (PubChem CID 43639733) has the molecular formula C13H14N4O3 and a molecular weight of 274.28 g/mol. Its IUPAC name is N-(2-aminophenyl)-1-ethyl-4-nitropyrrole-2-carboxamide.

Molecular Properties

Compound NameN-(2-aminophenyl)-1-ethyl-4-nitropyrrole-2-carboxamide
PubChem CID43639733
Molecular FormulaC13H14N4O3
Molecular Weight274.28 g/mol
Exact Mass274.11
IUPAC NameN-(2-aminophenyl)-1-ethyl-4-nitropyrrole-2-carboxamide
SMILESCCn1cc([N+](=O)[O-])cc1C(=O)Nc1ccccc1N
InChIInChI=1S/C13H14N4O3/c1-2-16-8-9(17(19)20)7-12(16)13(18)15-11-6-4-3-5-10(11)14/h3-8H,2,14H2,1H3,(H,15,18)
InChIKeyAVCSPCOFTQYGOJ-UHFFFAOYSA-N
XLogP2.25
TPSA103.19 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.28
LogP ≤ 52.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', '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-(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)-1-ethyl-4-nitropyrrole-2-carboxamide
CID 43639699
4-amino-3-[(1-methyl-4-nitropyrrole-2-carbonyl)amino]benzoic acid
CID 22096757
1-ethyl-4-nitro-N-(1H-pyrazol-4-yl)pyrrole-2-carboxamide
CID 43639722
1-ethyl-N-[(2S)-2-hydroxypropyl]-4-nitropyrrole-2-carboxamide
CID 83058880
1-ethyl-4-nitro-N-(1H-pyrrol-3-ylmethyl)pyrrole-2-carboxamide
CID 106385473
N-(4-iodophenyl)-4-nitro-1-propylpyrrole-2-carboxamide
CID 61400273
4-bromo-N-(2-chloro-5-nitrophenyl)-1-ethylpyrrole-2-carboxamide
CID 60955303
N-(5-bromo-1,3-thiazol-2-yl)-1-ethyl-4-nitropyrrole-2-carboxamide
CID 60783546
2-amino-N-(2-ethylphenyl)-5-nitrobenzamide
CID 62059857
1-ethyl-N-(4-hydroxycyclohexyl)-4-nitropyrrole-2-carboxamide
CID 43639717

Frequently Asked Questions

What is the IUPAC name of N-(2-aminophenyl)-1-ethyl-4-nitropyrrole-2-carboxamide?
The IUPAC name of N-(2-aminophenyl)-1-ethyl-4-nitropyrrole-2-carboxamide (CID 43639733) is N-(2-aminophenyl)-1-ethyl-4-nitropyrrole-2-carboxamide.
What is the SMILES notation for N-(2-aminophenyl)-1-ethyl-4-nitropyrrole-2-carboxamide?
The canonical SMILES for N-(2-aminophenyl)-1-ethyl-4-nitropyrrole-2-carboxamide is CCn1cc([N+](=O)[O-])cc1C(=O)Nc1ccccc1N.
What is the InChIKey of N-(2-aminophenyl)-1-ethyl-4-nitropyrrole-2-carboxamide?
The InChIKey is AVCSPCOFTQYGOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N4O3/c1-2-16-8-9(17(19)20)7-12(16)13(18)15-11-6-4-3-5-10(11)14/h3-8H,2,14H2,1H3,(H,15,18).
What are the key properties of N-(2-aminophenyl)-1-ethyl-4-nitropyrrole-2-carboxamide?
N-(2-aminophenyl)-1-ethyl-4-nitropyrrole-2-carboxamide has a molecular weight of 274.28 g/mol, XLogP of 2.25, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-aminophenyl)-1-ethyl-4-nitropyrrole-2-carboxamide is sourced from PubChem (CID 43639733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).