2-(chloromethyl)-1-methyl-5-nitropyrrole

C6H7ClN2O2 — CID 10866837

IUPAC2-(chloromethyl)-1-methyl-5-nitropyrrole
SMILESCn1c(CCl)ccc1[N+](=O)[O-]
InChIInChI=1S/C6H7ClN2O2/c1-8-5(4-7)2-3-6(8)9(10)11/h2-3H,4H2,1H3
InChIKeyNSMHONDPTSFEMZ-UHFFFAOYSA-N
MW174.59 g/mol
LogP1.67
Rot. Bonds2

About 2-(chloromethyl)-1-methyl-5-nitropyrrole

2-(chloromethyl)-1-methyl-5-nitropyrrole (PubChem CID 10866837) has the molecular formula C6H7ClN2O2 and a molecular weight of 174.59 g/mol. Its IUPAC name is 2-(chloromethyl)-1-methyl-5-nitropyrrole.

Molecular Properties

Compound Name2-(chloromethyl)-1-methyl-5-nitropyrrole
PubChem CID10866837
Molecular FormulaC6H7ClN2O2
Molecular Weight174.59 g/mol
Exact Mass174.02
IUPAC Name2-(chloromethyl)-1-methyl-5-nitropyrrole
SMILESCn1c(CCl)ccc1[N+](=O)[O-]
InChIInChI=1S/C6H7ClN2O2/c1-8-5(4-7)2-3-6(8)9(10)11/h2-3H,4H2,1H3
InChIKeyNSMHONDPTSFEMZ-UHFFFAOYSA-N
XLogP1.67
TPSA48.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.59
LogP ≤ 51.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-chloropropyl)-1-methyl-5-nitro-N-propan-2-ylpyrrole-2-carboxamide
CID 63390732
[2,2-dimethyl-1-(1-methyl-5-nitropyrrol-2-yl)propyl] formate
CID 14113187
N-(4-chloropentan-2-yl)-1-methyl-5-nitropyrrole-2-carboxamide
CID 113376718
N-(5-iodopentyl)-1-methyl-5-nitropyrrole-2-carboxamide
CID 107322327
2-(iodomethyl)-1-methyl-5-nitroimidazole
CID 54503644
2-ethyl-1-methyl-5-nitropyrrol-3-amine
CID 142782215
N-(2-bromoethyl)-N,1-dimethyl-5-nitropyrrole-2-carboxamide
CID 80658740
N-(1-hydroxy-2-methylpropan-2-yl)-1-methyl-5-nitropyrrole-2-carboxamide
CID 43394110
[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]-(1-methyl-5-nitropyrrol-2-yl)methanone
CID 79410005
N-cyclobutyl-N-(2-hydroxyethyl)-1-methyl-5-nitropyrrole-2-carboxamide
CID 102684366
1-methyl-5-nitro-N-(3-piperazin-1-ylpropyl)pyrrole-2-carboxamide
CID 43443335
N-(3-bromopropyl)-1-methyl-5-nitro-N-propan-2-ylpyrrole-2-carboxamide
CID 80661885

Frequently Asked Questions

What is the IUPAC name of 2-(chloromethyl)-1-methyl-5-nitropyrrole?
The IUPAC name of 2-(chloromethyl)-1-methyl-5-nitropyrrole (CID 10866837) is 2-(chloromethyl)-1-methyl-5-nitropyrrole.
What is the SMILES notation for 2-(chloromethyl)-1-methyl-5-nitropyrrole?
The canonical SMILES for 2-(chloromethyl)-1-methyl-5-nitropyrrole is Cn1c(CCl)ccc1[N+](=O)[O-].
What is the InChIKey of 2-(chloromethyl)-1-methyl-5-nitropyrrole?
The InChIKey is NSMHONDPTSFEMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7ClN2O2/c1-8-5(4-7)2-3-6(8)9(10)11/h2-3H,4H2,1H3.
What are the key properties of 2-(chloromethyl)-1-methyl-5-nitropyrrole?
2-(chloromethyl)-1-methyl-5-nitropyrrole has a molecular weight of 174.59 g/mol, XLogP of 1.67, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(chloromethyl)-1-methyl-5-nitropyrrole is sourced from PubChem (CID 10866837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).