[2,2-dimethyl-1-(1-methyl-5-nitropyrrol-2-yl)propyl] formate

C11H16N2O4 — CID 14113187

IUPAC[2,2-dimethyl-1-(1-methyl-5-nitropyrrol-2-yl)propyl] formate
SMILESCn1c(C(OC=O)C(C)(C)C)ccc1[N+](=O)[O-]
InChIInChI=1S/C11H16N2O4/c1-11(2,3)10(17-7-14)8-5-6-9(12(8)4)13(15)16/h5-7,10H,1-4H3
InChIKeyXTPQFGHLDMPOSE-UHFFFAOYSA-N
MW240.26 g/mol
LogP2.19
Rot. Bonds4

About [2,2-dimethyl-1-(1-methyl-5-nitropyrrol-2-yl)propyl] formate

[2,2-dimethyl-1-(1-methyl-5-nitropyrrol-2-yl)propyl] formate (PubChem CID 14113187) has the molecular formula C11H16N2O4 and a molecular weight of 240.26 g/mol. Its IUPAC name is [2,2-dimethyl-1-(1-methyl-5-nitropyrrol-2-yl)propyl] formate.

Molecular Properties

Compound Name[2,2-dimethyl-1-(1-methyl-5-nitropyrrol-2-yl)propyl] formate
PubChem CID14113187
Molecular FormulaC11H16N2O4
Molecular Weight240.26 g/mol
Exact Mass240.11
IUPAC Name[2,2-dimethyl-1-(1-methyl-5-nitropyrrol-2-yl)propyl] formate
SMILESCn1c(C(OC=O)C(C)(C)C)ccc1[N+](=O)[O-]
InChIInChI=1S/C11H16N2O4/c1-11(2,3)10(17-7-14)8-5-6-9(12(8)4)13(15)16/h5-7,10H,1-4H3
InChIKeyXTPQFGHLDMPOSE-UHFFFAOYSA-N
XLogP2.19
TPSA74.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.26
LogP ≤ 52.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', '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

2-(chloromethyl)-1-methyl-5-nitropyrrole
CID 10866837
N-(1-hydroxy-2-methylpropan-2-yl)-1-methyl-5-nitropyrrole-2-carboxamide
CID 43394110
4-methyl-1-(1-methyl-5-nitropyrrole-2-carbonyl)pyrrolidine-3-carboxylic acid
CID 63721518
2-[1-[bis(aziridin-1-yl)phosphoryloxy]-2-methylpropyl]-1-but-3-enyl-5-nitropyrrole
CID 135133476
N-(2-hydroxy-4-methoxy-2-methylbutyl)-1-methyl-5-nitropyrrole-2-carboxamide
CID 103712515
4-tert-butyl-2-nitrobenzaldehyde
CID 77174841
(2-nitro-1-phenylethyl) formate
CID 57260888
[chloro-(4-nitrophenyl)methyl] formate
CID 141219396
2-methyl-4-[(1-methyl-5-nitropyrrole-2-carbonyl)amino]butanoic acid
CID 80538250
[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]-(1-methyl-5-nitropyrrol-2-yl)methanone
CID 79410005
chloromethane;(4-nitrophenyl) formate
CID 143083318
2-methyl-3-(1-methyl-5-nitropyrrole-2-carbonyl)-1,3-thiazolidine-4-carboxylic acid
CID 63791594

Frequently Asked Questions

What is the IUPAC name of [2,2-dimethyl-1-(1-methyl-5-nitropyrrol-2-yl)propyl] formate?
The IUPAC name of [2,2-dimethyl-1-(1-methyl-5-nitropyrrol-2-yl)propyl] formate (CID 14113187) is [2,2-dimethyl-1-(1-methyl-5-nitropyrrol-2-yl)propyl] formate.
What is the SMILES notation for [2,2-dimethyl-1-(1-methyl-5-nitropyrrol-2-yl)propyl] formate?
The canonical SMILES for [2,2-dimethyl-1-(1-methyl-5-nitropyrrol-2-yl)propyl] formate is Cn1c(C(OC=O)C(C)(C)C)ccc1[N+](=O)[O-].
What is the InChIKey of [2,2-dimethyl-1-(1-methyl-5-nitropyrrol-2-yl)propyl] formate?
The InChIKey is XTPQFGHLDMPOSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2O4/c1-11(2,3)10(17-7-14)8-5-6-9(12(8)4)13(15)16/h5-7,10H,1-4H3.
What are the key properties of [2,2-dimethyl-1-(1-methyl-5-nitropyrrol-2-yl)propyl] formate?
[2,2-dimethyl-1-(1-methyl-5-nitropyrrol-2-yl)propyl] formate has a molecular weight of 240.26 g/mol, XLogP of 2.19, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2,2-dimethyl-1-(1-methyl-5-nitropyrrol-2-yl)propyl] formate is sourced from PubChem (CID 14113187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).