N-(3-amino-2,2-dimethylpropyl)-N-ethyl-1-methyl-4-nitropyrrole-2-carboxamide

C13H22N4O3 — CID 79667578

IUPACN-(3-amino-2,2-dimethylpropyl)-N-ethyl-1-methyl-4-nitropyrrole-2-carboxamide
SMILESCCN(CC(C)(C)CN)C(=O)c1cc([N+](=O)[O-])cn1C
InChIInChI=1S/C13H22N4O3/c1-5-16(9-13(2,3)8-14)12(18)11-6-10(17(19)20)7-15(11)4/h6-7H,5,8-9,14H2,1-4H3
InChIKeyYUUJWBAEXSGGFI-UHFFFAOYSA-N
MW282.34 g/mol
LogP1.38
Rot. Bonds6

About N-(3-amino-2,2-dimethylpropyl)-N-ethyl-1-methyl-4-nitropyrrole-2-carboxamide

N-(3-amino-2,2-dimethylpropyl)-N-ethyl-1-methyl-4-nitropyrrole-2-carboxamide (PubChem CID 79667578) has the molecular formula C13H22N4O3 and a molecular weight of 282.34 g/mol. Its IUPAC name is N-(3-amino-2,2-dimethylpropyl)-N-ethyl-1-methyl-4-nitropyrrole-2-carboxamide.

Molecular Properties

Compound NameN-(3-amino-2,2-dimethylpropyl)-N-ethyl-1-methyl-4-nitropyrrole-2-carboxamide
PubChem CID79667578
Molecular FormulaC13H22N4O3
Molecular Weight282.34 g/mol
Exact Mass282.17
IUPAC NameN-(3-amino-2,2-dimethylpropyl)-N-ethyl-1-methyl-4-nitropyrrole-2-carboxamide
SMILESCCN(CC(C)(C)CN)C(=O)c1cc([N+](=O)[O-])cn1C
InChIInChI=1S/C13H22N4O3/c1-5-16(9-13(2,3)8-14)12(18)11-6-10(17(19)20)7-15(11)4/h6-7H,5,8-9,14H2,1-4H3
InChIKeyYUUJWBAEXSGGFI-UHFFFAOYSA-N
XLogP1.38
TPSA94.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.34
LogP ≤ 51.38
H-Bond Donors ≤ 51
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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Frequently Asked Questions

What is the IUPAC name of N-(3-amino-2,2-dimethylpropyl)-N-ethyl-1-methyl-4-nitropyrrole-2-carboxamide?
The IUPAC name of N-(3-amino-2,2-dimethylpropyl)-N-ethyl-1-methyl-4-nitropyrrole-2-carboxamide (CID 79667578) is N-(3-amino-2,2-dimethylpropyl)-N-ethyl-1-methyl-4-nitropyrrole-2-carboxamide.
What is the SMILES notation for N-(3-amino-2,2-dimethylpropyl)-N-ethyl-1-methyl-4-nitropyrrole-2-carboxamide?
The canonical SMILES for N-(3-amino-2,2-dimethylpropyl)-N-ethyl-1-methyl-4-nitropyrrole-2-carboxamide is CCN(CC(C)(C)CN)C(=O)c1cc([N+](=O)[O-])cn1C.
What is the InChIKey of N-(3-amino-2,2-dimethylpropyl)-N-ethyl-1-methyl-4-nitropyrrole-2-carboxamide?
The InChIKey is YUUJWBAEXSGGFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N4O3/c1-5-16(9-13(2,3)8-14)12(18)11-6-10(17(19)20)7-15(11)4/h6-7H,5,8-9,14H2,1-4H3.
What are the key properties of N-(3-amino-2,2-dimethylpropyl)-N-ethyl-1-methyl-4-nitropyrrole-2-carboxamide?
N-(3-amino-2,2-dimethylpropyl)-N-ethyl-1-methyl-4-nitropyrrole-2-carboxamide has a molecular weight of 282.34 g/mol, XLogP of 1.38, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-amino-2,2-dimethylpropyl)-N-ethyl-1-methyl-4-nitropyrrole-2-carboxamide is sourced from PubChem (CID 79667578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).