N-(2-bromocyclohexyl)-1-methyl-4-nitropyrrole-2-carboxamide

C12H16BrN3O3 — CID 113275064

IUPACN-(2-bromocyclohexyl)-1-methyl-4-nitropyrrole-2-carboxamide
SMILESCn1cc([N+](=O)[O-])cc1C(=O)NC1CCCCC1Br
InChIInChI=1S/C12H16BrN3O3/c1-15-7-8(16(18)19)6-11(15)12(17)14-10-5-3-2-4-9(10)13/h6-7,9-10H,2-5H2,1H3,(H,14,17)
InChIKeyMFMWBSXKJSGXLG-UHFFFAOYSA-N
MW330.18 g/mol
LogP2.37
Rot. Bonds3

About N-(2-bromocyclohexyl)-1-methyl-4-nitropyrrole-2-carboxamide

N-(2-bromocyclohexyl)-1-methyl-4-nitropyrrole-2-carboxamide (PubChem CID 113275064) has the molecular formula C12H16BrN3O3 and a molecular weight of 330.18 g/mol. Its IUPAC name is N-(2-bromocyclohexyl)-1-methyl-4-nitropyrrole-2-carboxamide.

Molecular Properties

Compound NameN-(2-bromocyclohexyl)-1-methyl-4-nitropyrrole-2-carboxamide
PubChem CID113275064
Molecular FormulaC12H16BrN3O3
Molecular Weight330.18 g/mol
Exact Mass329.04
IUPAC NameN-(2-bromocyclohexyl)-1-methyl-4-nitropyrrole-2-carboxamide
SMILESCn1cc([N+](=O)[O-])cc1C(=O)NC1CCCCC1Br
InChIInChI=1S/C12H16BrN3O3/c1-15-7-8(16(18)19)6-11(15)12(17)14-10-5-3-2-4-9(10)13/h6-7,9-10H,2-5H2,1H3,(H,14,17)
InChIKeyMFMWBSXKJSGXLG-UHFFFAOYSA-N
XLogP2.37
TPSA77.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.18
LogP ≤ 52.37
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-(2-chlorocyclohexyl)-1-methyl-4-nitropyrrole-2-carboxamide
CID 113272593
N-[2-(hydroxymethyl)cyclopentyl]-1-methyl-4-nitropyrrole-2-carboxamide
CID 103774083
N-[[2-(chloromethyl)cyclohexyl]methyl]-1-methyl-4-nitropyrrole-2-carboxamide
CID 114307060
N-[(1R,2R)-2-aminocyclohexyl]-4-nitro-1-propan-2-ylpyrrole-2-carboxamide
CID 93451475
(3-bromopyrrolidin-1-yl)-(1-methyl-4-nitropyrrol-2-yl)methanone
CID 80677707
N-(4-bromobutyl)-1-methyl-4-nitropyrrole-2-carboxamide
CID 106845787
N-(4-bromopentyl)-1-methyl-4-nitropyrrole-2-carboxamide
CID 106131181
N-(2-bromoethyl)-N-cyclobutyl-1-methyl-4-nitropyrrole-2-carboxamide
CID 102872949
methyl 2-[(1-methyl-4-nitropyrrole-2-carbonyl)amino]propanoate
CID 60701979
N-(2-bromocyclopentyl)-2-nitrobenzamide
CID 80663029
N-[2-(bromomethyl)cyclohexyl]-1-methyl-5-nitropyrrole-2-carboxamide
CID 106367377
N-[[1-(chloromethyl)cyclopentyl]methyl]-1-methyl-4-nitropyrrole-2-carboxamide
CID 115363943

Frequently Asked Questions

What is the IUPAC name of N-(2-bromocyclohexyl)-1-methyl-4-nitropyrrole-2-carboxamide?
The IUPAC name of N-(2-bromocyclohexyl)-1-methyl-4-nitropyrrole-2-carboxamide (CID 113275064) is N-(2-bromocyclohexyl)-1-methyl-4-nitropyrrole-2-carboxamide.
What is the SMILES notation for N-(2-bromocyclohexyl)-1-methyl-4-nitropyrrole-2-carboxamide?
The canonical SMILES for N-(2-bromocyclohexyl)-1-methyl-4-nitropyrrole-2-carboxamide is Cn1cc([N+](=O)[O-])cc1C(=O)NC1CCCCC1Br.
What is the InChIKey of N-(2-bromocyclohexyl)-1-methyl-4-nitropyrrole-2-carboxamide?
The InChIKey is MFMWBSXKJSGXLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrN3O3/c1-15-7-8(16(18)19)6-11(15)12(17)14-10-5-3-2-4-9(10)13/h6-7,9-10H,2-5H2,1H3,(H,14,17).
What are the key properties of N-(2-bromocyclohexyl)-1-methyl-4-nitropyrrole-2-carboxamide?
N-(2-bromocyclohexyl)-1-methyl-4-nitropyrrole-2-carboxamide has a molecular weight of 330.18 g/mol, XLogP of 2.37, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bromocyclohexyl)-1-methyl-4-nitropyrrole-2-carboxamide is sourced from PubChem (CID 113275064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).