N-(1-aminohexan-2-yl)-1-ethyl-4-nitropyrrole-2-carboxamide

C13H22N4O3 — CID 80696485

IUPACN-(1-aminohexan-2-yl)-1-ethyl-4-nitropyrrole-2-carboxamide
SMILESCCCCC(CN)NC(=O)c1cc([N+](=O)[O-])cn1CC
InChIInChI=1S/C13H22N4O3/c1-3-5-6-10(8-14)15-13(18)12-7-11(17(19)20)9-16(12)4-2/h7,9-10H,3-6,8,14H2,1-2H3,(H,15,18)
InChIKeyNPUXPUXIYQXDQP-UHFFFAOYSA-N
MW282.34 g/mol
LogP1.66
Rot. Bonds8

About N-(1-aminohexan-2-yl)-1-ethyl-4-nitropyrrole-2-carboxamide

N-(1-aminohexan-2-yl)-1-ethyl-4-nitropyrrole-2-carboxamide (PubChem CID 80696485) has the molecular formula C13H22N4O3 and a molecular weight of 282.34 g/mol. Its IUPAC name is N-(1-aminohexan-2-yl)-1-ethyl-4-nitropyrrole-2-carboxamide.

Molecular Properties

Compound NameN-(1-aminohexan-2-yl)-1-ethyl-4-nitropyrrole-2-carboxamide
PubChem CID80696485
Molecular FormulaC13H22N4O3
Molecular Weight282.34 g/mol
Exact Mass282.17
IUPAC NameN-(1-aminohexan-2-yl)-1-ethyl-4-nitropyrrole-2-carboxamide
SMILESCCCCC(CN)NC(=O)c1cc([N+](=O)[O-])cn1CC
InChIInChI=1S/C13H22N4O3/c1-3-5-6-10(8-14)15-13(18)12-7-11(17(19)20)9-16(12)4-2/h7,9-10H,3-6,8,14H2,1-2H3,(H,15,18)
InChIKeyNPUXPUXIYQXDQP-UHFFFAOYSA-N
XLogP1.66
TPSA103.19 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.34
LogP ≤ 51.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-N-(1-hydroxy-4-methylpentan-2-yl)-4-nitropyrrole-2-carboxamide
CID 61246950
N-(1-aminohexan-2-yl)-3-nitrobenzamide
CID 80698081
N-(1-aminopentan-2-yl)-4-bromo-1-ethylpyrrole-2-carboxamide
CID 65191144
N-(1-aminohexan-2-yl)-2-(5-nitro-2-oxo-1-pyridinyl)acetamide;hydrochloride
CID 119668173
N-(1-aminohexan-2-yl)-2-methyl-4-nitrobenzamide;hydrochloride
CID 119667141
(2S)-2-[(1-ethyl-4-nitropyrrole-2-carbonyl)amino]-4-methylpentanoic acid
CID 61137766
2-[(1-ethyl-4-nitropyrrole-2-carbonyl)amino]-3-methylpentanoic acid
CID 43639679
N-(2-amino-2-methylpropyl)-1-ethyl-4-nitropyrrole-2-carboxamide
CID 113282690
1-ethyl-N-[(2S)-2-hydroxypropyl]-4-nitropyrrole-2-carboxamide
CID 83058880
4-bromo-1-ethyl-N-octan-4-ylpyrrole-2-carboxamide
CID 106025484
(2S)-3-hydroxy-2-[(4-nitro-1-propylpyrrole-2-carbonyl)amino]propanoic acid
CID 61153534
N-(1-amino-2-methylpropan-2-yl)-4-nitro-1-propylpyrrole-2-carboxamide
CID 63193894

Frequently Asked Questions

What is the IUPAC name of N-(1-aminohexan-2-yl)-1-ethyl-4-nitropyrrole-2-carboxamide?
The IUPAC name of N-(1-aminohexan-2-yl)-1-ethyl-4-nitropyrrole-2-carboxamide (CID 80696485) is N-(1-aminohexan-2-yl)-1-ethyl-4-nitropyrrole-2-carboxamide.
What is the SMILES notation for N-(1-aminohexan-2-yl)-1-ethyl-4-nitropyrrole-2-carboxamide?
The canonical SMILES for N-(1-aminohexan-2-yl)-1-ethyl-4-nitropyrrole-2-carboxamide is CCCCC(CN)NC(=O)c1cc([N+](=O)[O-])cn1CC.
What is the InChIKey of N-(1-aminohexan-2-yl)-1-ethyl-4-nitropyrrole-2-carboxamide?
The InChIKey is NPUXPUXIYQXDQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N4O3/c1-3-5-6-10(8-14)15-13(18)12-7-11(17(19)20)9-16(12)4-2/h7,9-10H,3-6,8,14H2,1-2H3,(H,15,18).
What are the key properties of N-(1-aminohexan-2-yl)-1-ethyl-4-nitropyrrole-2-carboxamide?
N-(1-aminohexan-2-yl)-1-ethyl-4-nitropyrrole-2-carboxamide has a molecular weight of 282.34 g/mol, XLogP of 1.66, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-aminohexan-2-yl)-1-ethyl-4-nitropyrrole-2-carboxamide is sourced from PubChem (CID 80696485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).