N-(2-bromo-4,4-dimethylpentyl)-1-methyl-4-nitropyrrole-2-carboxamide

C13H20BrN3O3 — CID 107156485

IUPACN-(2-bromo-4,4-dimethylpentyl)-1-methyl-4-nitropyrrole-2-carboxamide
SMILESCn1cc([N+](=O)[O-])cc1C(=O)NCC(Br)CC(C)(C)C
InChIInChI=1S/C13H20BrN3O3/c1-13(2,3)6-9(14)7-15-12(18)11-5-10(17(19)20)8-16(11)4/h5,8-9H,6-7H2,1-4H3,(H,15,18)
InChIKeySSIMOVDIEGUZJZ-UHFFFAOYSA-N
MW346.23 g/mol
LogP2.86
Rot. Bonds5

About N-(2-bromo-4,4-dimethylpentyl)-1-methyl-4-nitropyrrole-2-carboxamide

N-(2-bromo-4,4-dimethylpentyl)-1-methyl-4-nitropyrrole-2-carboxamide (PubChem CID 107156485) has the molecular formula C13H20BrN3O3 and a molecular weight of 346.23 g/mol. Its IUPAC name is N-(2-bromo-4,4-dimethylpentyl)-1-methyl-4-nitropyrrole-2-carboxamide.

Molecular Properties

Compound NameN-(2-bromo-4,4-dimethylpentyl)-1-methyl-4-nitropyrrole-2-carboxamide
PubChem CID107156485
Molecular FormulaC13H20BrN3O3
Molecular Weight346.23 g/mol
Exact Mass345.07
IUPAC NameN-(2-bromo-4,4-dimethylpentyl)-1-methyl-4-nitropyrrole-2-carboxamide
SMILESCn1cc([N+](=O)[O-])cc1C(=O)NCC(Br)CC(C)(C)C
InChIInChI=1S/C13H20BrN3O3/c1-13(2,3)6-9(14)7-15-12(18)11-5-10(17(19)20)8-16(11)4/h5,8-9H,6-7H2,1-4H3,(H,15,18)
InChIKeySSIMOVDIEGUZJZ-UHFFFAOYSA-N
XLogP2.86
TPSA77.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.23
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', '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-(3-chloro-2,2-dimethylpropyl)-1-methyl-4-nitropyrrole-2-carboxamide
CID 115364536
N-(4-bromopentyl)-1-methyl-4-nitropyrrole-2-carboxamide
CID 106131181
4-methyl-5-[(1-methyl-4-nitropyrrole-2-carbonyl)amino]pentanoic acid
CID 82684210
N-(4-bromobutyl)-1-methyl-4-nitropyrrole-2-carboxamide
CID 106845787
2-[[(4-bromo-1-methylpyrrole-2-carbonyl)amino]methyl]-4,4-dimethylpentanoic acid
CID 107473753
1-methyl-4-nitro-N-[2-(propylamino)ethyl]pyrrole-2-carboxamide
CID 55100818
3-hydroxy-2-[(1-methyl-4-nitropyrrole-2-carbonyl)amino]propanoic acid
CID 43208897
1-ethyl-N-[(2S)-2-hydroxypropyl]-4-nitropyrrole-2-carboxamide
CID 83058880
N-(1-bromo-3-methoxypropan-2-yl)-1-methyl-4-nitropyrrole-2-carboxamide
CID 106184509
4-methoxy-2-[(1-methyl-4-nitropyrrole-2-carbonyl)amino]butanoic acid
CID 62479993
4-hydroxy-2-[(1-methyl-4-nitropyrrole-2-carbonyl)amino]butanoic acid
CID 61244553
1-methyl-4-nitro-N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)pyrrole-2-carboxamide
CID 114693730

Frequently Asked Questions

What is the IUPAC name of N-(2-bromo-4,4-dimethylpentyl)-1-methyl-4-nitropyrrole-2-carboxamide?
The IUPAC name of N-(2-bromo-4,4-dimethylpentyl)-1-methyl-4-nitropyrrole-2-carboxamide (CID 107156485) is N-(2-bromo-4,4-dimethylpentyl)-1-methyl-4-nitropyrrole-2-carboxamide.
What is the SMILES notation for N-(2-bromo-4,4-dimethylpentyl)-1-methyl-4-nitropyrrole-2-carboxamide?
The canonical SMILES for N-(2-bromo-4,4-dimethylpentyl)-1-methyl-4-nitropyrrole-2-carboxamide is Cn1cc([N+](=O)[O-])cc1C(=O)NCC(Br)CC(C)(C)C.
What is the InChIKey of N-(2-bromo-4,4-dimethylpentyl)-1-methyl-4-nitropyrrole-2-carboxamide?
The InChIKey is SSIMOVDIEGUZJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20BrN3O3/c1-13(2,3)6-9(14)7-15-12(18)11-5-10(17(19)20)8-16(11)4/h5,8-9H,6-7H2,1-4H3,(H,15,18).
What are the key properties of N-(2-bromo-4,4-dimethylpentyl)-1-methyl-4-nitropyrrole-2-carboxamide?
N-(2-bromo-4,4-dimethylpentyl)-1-methyl-4-nitropyrrole-2-carboxamide has a molecular weight of 346.23 g/mol, XLogP of 2.86, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bromo-4,4-dimethylpentyl)-1-methyl-4-nitropyrrole-2-carboxamide is sourced from PubChem (CID 107156485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).