N-[2-(bromomethyl)cyclohexyl]-1-methyl-5-nitropyrrole-2-carboxamide

C13H18BrN3O3 — CID 106367377

IUPACN-[2-(bromomethyl)cyclohexyl]-1-methyl-5-nitropyrrole-2-carboxamide
SMILESCn1c(C(=O)NC2CCCCC2CBr)ccc1[N+](=O)[O-]
InChIInChI=1S/C13H18BrN3O3/c1-16-11(6-7-12(16)17(19)20)13(18)15-10-5-3-2-4-9(10)8-14/h6-7,9-10H,2-5,8H2,1H3,(H,15,18)
InChIKeyOCQXSNDVAIPXEB-UHFFFAOYSA-N
MW344.21 g/mol
LogP2.62
Rot. Bonds4

About N-[2-(bromomethyl)cyclohexyl]-1-methyl-5-nitropyrrole-2-carboxamide

N-[2-(bromomethyl)cyclohexyl]-1-methyl-5-nitropyrrole-2-carboxamide (PubChem CID 106367377) has the molecular formula C13H18BrN3O3 and a molecular weight of 344.21 g/mol. Its IUPAC name is N-[2-(bromomethyl)cyclohexyl]-1-methyl-5-nitropyrrole-2-carboxamide.

Molecular Properties

Compound NameN-[2-(bromomethyl)cyclohexyl]-1-methyl-5-nitropyrrole-2-carboxamide
PubChem CID106367377
Molecular FormulaC13H18BrN3O3
Molecular Weight344.21 g/mol
Exact Mass343.05
IUPAC NameN-[2-(bromomethyl)cyclohexyl]-1-methyl-5-nitropyrrole-2-carboxamide
SMILESCn1c(C(=O)NC2CCCCC2CBr)ccc1[N+](=O)[O-]
InChIInChI=1S/C13H18BrN3O3/c1-16-11(6-7-12(16)17(19)20)13(18)15-10-5-3-2-4-9(10)8-14/h6-7,9-10H,2-5,8H2,1H3,(H,15,18)
InChIKeyOCQXSNDVAIPXEB-UHFFFAOYSA-N
XLogP2.62
TPSA77.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.21
LogP ≤ 52.62
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-(bromomethyl)cyclohexyl]-2,5-dimethylpyrazole-3-carboxamide
CID 106367309
N-[2-(bromomethyl)cyclohexyl]-4-chloro-2-nitrobenzamide
CID 106367375
N-[2-(bromomethyl)cyclohexyl]-2-chloro-6-nitrobenzamide
CID 106367266
N-[2-(bromomethyl)cyclopentyl]-2,5-dimethylpyrazole-3-carboxamide
CID 106366475
N-[2-(bromomethyl)cyclopentyl]-3-methylimidazole-4-carboxamide
CID 106366597
N-[2-(bromomethyl)cyclohexyl]-4-methylbenzamide
CID 114179665
N-[2-(hydroxymethyl)cyclopentyl]-1-methyl-4-nitropyrrole-2-carboxamide
CID 103774083
N-[2-(bromomethyl)cyclohexyl]-3-fluoro-5-nitrobenzamide
CID 106367066
[2-(bromomethyl)-5-methylmorpholin-4-yl]-(1-methyl-5-nitropyrrol-2-yl)methanone
CID 81212401
N-[2-(bromomethyl)cyclohexyl]pyridine-4-carboxamide
CID 106367080
N-[2-(bromomethyl)cyclohexyl]-4-(dimethylamino)benzamide
CID 106367084
N-[2-(bromomethyl)cyclohexyl]-1,5-dimethylpyrazole-3-carboxamide
CID 114219227

Frequently Asked Questions

What is the IUPAC name of N-[2-(bromomethyl)cyclohexyl]-1-methyl-5-nitropyrrole-2-carboxamide?
The IUPAC name of N-[2-(bromomethyl)cyclohexyl]-1-methyl-5-nitropyrrole-2-carboxamide (CID 106367377) is N-[2-(bromomethyl)cyclohexyl]-1-methyl-5-nitropyrrole-2-carboxamide.
What is the SMILES notation for N-[2-(bromomethyl)cyclohexyl]-1-methyl-5-nitropyrrole-2-carboxamide?
The canonical SMILES for N-[2-(bromomethyl)cyclohexyl]-1-methyl-5-nitropyrrole-2-carboxamide is Cn1c(C(=O)NC2CCCCC2CBr)ccc1[N+](=O)[O-].
What is the InChIKey of N-[2-(bromomethyl)cyclohexyl]-1-methyl-5-nitropyrrole-2-carboxamide?
The InChIKey is OCQXSNDVAIPXEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrN3O3/c1-16-11(6-7-12(16)17(19)20)13(18)15-10-5-3-2-4-9(10)8-14/h6-7,9-10H,2-5,8H2,1H3,(H,15,18).
What are the key properties of N-[2-(bromomethyl)cyclohexyl]-1-methyl-5-nitropyrrole-2-carboxamide?
N-[2-(bromomethyl)cyclohexyl]-1-methyl-5-nitropyrrole-2-carboxamide has a molecular weight of 344.21 g/mol, XLogP of 2.62, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(bromomethyl)cyclohexyl]-1-methyl-5-nitropyrrole-2-carboxamide is sourced from PubChem (CID 106367377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).