2-(3,5-dimethyl-4-nitro-1H-pyrrol-2-yl)ethyl formate

C9H12N2O4 — CID 175264829

IUPAC2-(3,5-dimethyl-4-nitro-1H-pyrrol-2-yl)ethyl formate
SMILESCc1[nH]c(CCOC=O)c(C)c1[N+](=O)[O-]
InChIInChI=1S/C9H12N2O4/c1-6-8(3-4-15-5-12)10-7(2)9(6)11(13)14/h5,10H,3-4H2,1-2H3
InChIKeyGJZHXZPSQWQVLD-UHFFFAOYSA-N
MW212.20 g/mol
LogP1.26
Rot. Bonds5

About 2-(3,5-dimethyl-4-nitro-1H-pyrrol-2-yl)ethyl formate

2-(3,5-dimethyl-4-nitro-1H-pyrrol-2-yl)ethyl formate (PubChem CID 175264829) has the molecular formula C9H12N2O4 and a molecular weight of 212.20 g/mol. Its IUPAC name is 2-(3,5-dimethyl-4-nitro-1H-pyrrol-2-yl)ethyl formate.

Molecular Properties

Compound Name2-(3,5-dimethyl-4-nitro-1H-pyrrol-2-yl)ethyl formate
PubChem CID175264829
Molecular FormulaC9H12N2O4
Molecular Weight212.20 g/mol
Exact Mass212.08
IUPAC Name2-(3,5-dimethyl-4-nitro-1H-pyrrol-2-yl)ethyl formate
SMILESCc1[nH]c(CCOC=O)c(C)c1[N+](=O)[O-]
InChIInChI=1S/C9H12N2O4/c1-6-8(3-4-15-5-12)10-7(2)9(6)11(13)14/h5,10H,3-4H2,1-2H3
InChIKeyGJZHXZPSQWQVLD-UHFFFAOYSA-N
XLogP1.26
TPSA85.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.20
LogP ≤ 51.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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-(5-methyl-7-nitro-1H-indol-2-yl)ethyl formate
CID 174581681
2-(2,3-dinitrophenyl)ethyl formate
CID 91803762
2-nitrooxyethyl formate
CID 14616602
ethyl 2,5-dimethyl-4-nitro-1H-pyrrole-3-carboxylate
CID 11564738
3,5-dimethyl-4-nitro-1H-pyrrole-2-carboxamide
CID 141229738
ethane;2,3,6-trimethyl-5-nitro-1H-pyridin-4-one
CID 144663698
3-(3,6-dimethyl-5-nitro-2,4-dioxopyrimidin-1-yl)propyl formate
CID 10265186
2-[7-nitro-5-(trifluoromethoxy)-1H-indol-2-yl]ethyl formate
CID 174581620
5-nitrooxypentyl formate
CID 142971744
2-(2-ethylphenyl)ethyl formate
CID 58551958
3-chloro-2,6-dimethyl-5-nitro-1H-pyridin-4-one
CID 536005
3-methoxy-6-methyl-5-nitro-1H-pyrimidine-2,4-dione
CID 87724968

Frequently Asked Questions

What is the IUPAC name of 2-(3,5-dimethyl-4-nitro-1H-pyrrol-2-yl)ethyl formate?
The IUPAC name of 2-(3,5-dimethyl-4-nitro-1H-pyrrol-2-yl)ethyl formate (CID 175264829) is 2-(3,5-dimethyl-4-nitro-1H-pyrrol-2-yl)ethyl formate.
What is the SMILES notation for 2-(3,5-dimethyl-4-nitro-1H-pyrrol-2-yl)ethyl formate?
The canonical SMILES for 2-(3,5-dimethyl-4-nitro-1H-pyrrol-2-yl)ethyl formate is Cc1[nH]c(CCOC=O)c(C)c1[N+](=O)[O-].
What is the InChIKey of 2-(3,5-dimethyl-4-nitro-1H-pyrrol-2-yl)ethyl formate?
The InChIKey is GJZHXZPSQWQVLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2O4/c1-6-8(3-4-15-5-12)10-7(2)9(6)11(13)14/h5,10H,3-4H2,1-2H3.
What are the key properties of 2-(3,5-dimethyl-4-nitro-1H-pyrrol-2-yl)ethyl formate?
2-(3,5-dimethyl-4-nitro-1H-pyrrol-2-yl)ethyl formate has a molecular weight of 212.20 g/mol, XLogP of 1.26, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-dimethyl-4-nitro-1H-pyrrol-2-yl)ethyl formate is sourced from PubChem (CID 175264829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).