N-(2-amino-2-methylpropyl)-1-ethyl-4-nitropyrrole-2-carboxamide

C11H18N4O3 — CID 113282690

IUPACN-(2-amino-2-methylpropyl)-1-ethyl-4-nitropyrrole-2-carboxamide
SMILESCCn1cc([N+](=O)[O-])cc1C(=O)NCC(C)(C)N
InChIInChI=1S/C11H18N4O3/c1-4-14-6-8(15(17)18)5-9(14)10(16)13-7-11(2,3)12/h5-6H,4,7,12H2,1-3H3,(H,13,16)
InChIKeyODGLSZQYIPZCGX-UHFFFAOYSA-N
MW254.29 g/mol
LogP0.88
Rot. Bonds5

About N-(2-amino-2-methylpropyl)-1-ethyl-4-nitropyrrole-2-carboxamide

N-(2-amino-2-methylpropyl)-1-ethyl-4-nitropyrrole-2-carboxamide (PubChem CID 113282690) has the molecular formula C11H18N4O3 and a molecular weight of 254.29 g/mol. Its IUPAC name is N-(2-amino-2-methylpropyl)-1-ethyl-4-nitropyrrole-2-carboxamide.

Molecular Properties

Compound NameN-(2-amino-2-methylpropyl)-1-ethyl-4-nitropyrrole-2-carboxamide
PubChem CID113282690
Molecular FormulaC11H18N4O3
Molecular Weight254.29 g/mol
Exact Mass254.14
IUPAC NameN-(2-amino-2-methylpropyl)-1-ethyl-4-nitropyrrole-2-carboxamide
SMILESCCn1cc([N+](=O)[O-])cc1C(=O)NCC(C)(C)N
InChIInChI=1S/C11H18N4O3/c1-4-14-6-8(15(17)18)5-9(14)10(16)13-7-11(2,3)12/h5-6H,4,7,12H2,1-3H3,(H,13,16)
InChIKeyODGLSZQYIPZCGX-UHFFFAOYSA-N
XLogP0.88
TPSA103.19 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.29
LogP ≤ 50.88
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

N-[3-(dimethylamino)-2-hydroxy-2-methylpropyl]-1-ethyl-4-nitropyrrole-2-carboxamide
CID 106143234
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-(2-aminophenyl)-1-ethyl-4-nitropyrrole-2-carboxamide
CID 43639733
N-(2-ethyl-2-hydroxybutyl)-4-nitro-1-propylpyrrole-2-carboxamide
CID 65112364
5-[(1-ethyl-4-nitropyrrole-2-carbonyl)amino]-4-methylpentanoic acid
CID 82009497
N-[2-(aminomethyl)phenyl]-1-ethyl-4-nitropyrrole-2-carboxamide
CID 64896420
N-(3-azidopropyl)-1-ethyl-4-nitropyrrole-2-carboxamide
CID 61344558
1-ethyl-4-nitro-N-(pyrrolidin-2-ylmethyl)pyrrole-2-carboxamide
CID 62541107
N-(3-chloro-2,2-dimethylpropyl)-1-methyl-4-nitropyrrole-2-carboxamide
CID 115364536
1-ethyl-N-(4-hydroxycyclohexyl)-4-nitropyrrole-2-carboxamide
CID 43639717
1-ethyl-N-(1-hydroxy-4-methylpentan-2-yl)-4-nitropyrrole-2-carboxamide
CID 61246950

Frequently Asked Questions

What is the IUPAC name of N-(2-amino-2-methylpropyl)-1-ethyl-4-nitropyrrole-2-carboxamide?
The IUPAC name of N-(2-amino-2-methylpropyl)-1-ethyl-4-nitropyrrole-2-carboxamide (CID 113282690) is N-(2-amino-2-methylpropyl)-1-ethyl-4-nitropyrrole-2-carboxamide.
What is the SMILES notation for N-(2-amino-2-methylpropyl)-1-ethyl-4-nitropyrrole-2-carboxamide?
The canonical SMILES for N-(2-amino-2-methylpropyl)-1-ethyl-4-nitropyrrole-2-carboxamide is CCn1cc([N+](=O)[O-])cc1C(=O)NCC(C)(C)N.
What is the InChIKey of N-(2-amino-2-methylpropyl)-1-ethyl-4-nitropyrrole-2-carboxamide?
The InChIKey is ODGLSZQYIPZCGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N4O3/c1-4-14-6-8(15(17)18)5-9(14)10(16)13-7-11(2,3)12/h5-6H,4,7,12H2,1-3H3,(H,13,16).
What are the key properties of N-(2-amino-2-methylpropyl)-1-ethyl-4-nitropyrrole-2-carboxamide?
N-(2-amino-2-methylpropyl)-1-ethyl-4-nitropyrrole-2-carboxamide has a molecular weight of 254.29 g/mol, XLogP of 0.88, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-amino-2-methylpropyl)-1-ethyl-4-nitropyrrole-2-carboxamide is sourced from PubChem (CID 113282690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).