3,5-dimethyl-4-nitro-1H-pyrrole-2-carboxamide

C7H9N3O3 — CID 141229738

IUPAC3,5-dimethyl-4-nitro-1H-pyrrole-2-carboxamide
SMILESCc1[nH]c(C(N)=O)c(C)c1[N+](=O)[O-]
InChIInChI=1S/C7H9N3O3/c1-3-5(7(8)11)9-4(2)6(3)10(12)13/h9H,1-2H3,(H2,8,11)
InChIKeyQYEPZYNQVXIZLH-UHFFFAOYSA-N
MW183.17 g/mol
LogP0.64
Rot. Bonds2

About 3,5-dimethyl-4-nitro-1H-pyrrole-2-carboxamide

3,5-dimethyl-4-nitro-1H-pyrrole-2-carboxamide (PubChem CID 141229738) has the molecular formula C7H9N3O3 and a molecular weight of 183.17 g/mol. Its IUPAC name is 3,5-dimethyl-4-nitro-1H-pyrrole-2-carboxamide.

Molecular Properties

Compound Name3,5-dimethyl-4-nitro-1H-pyrrole-2-carboxamide
PubChem CID141229738
Molecular FormulaC7H9N3O3
Molecular Weight183.17 g/mol
Exact Mass183.06
IUPAC Name3,5-dimethyl-4-nitro-1H-pyrrole-2-carboxamide
SMILESCc1[nH]c(C(N)=O)c(C)c1[N+](=O)[O-]
InChIInChI=1S/C7H9N3O3/c1-3-5(7(8)11)9-4(2)6(3)10(12)13/h9H,1-2H3,(H2,8,11)
InChIKeyQYEPZYNQVXIZLH-UHFFFAOYSA-N
XLogP0.64
TPSA102.02 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.17
LogP ≤ 50.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-hydroxy-4-methyl-5-nitro-6-oxo-1H-pyridine-3-carboxamide
CID 12531021
ethyl 2,5-dimethyl-4-nitro-1H-pyrrole-3-carboxylate
CID 11564738
ethane;2,3,6-trimethyl-5-nitro-1H-pyridin-4-one
CID 144663698
4-hydroxy-2-methyl-3-nitrobenzamide
CID 20981195
diethyl 6-methyl-5-nitro-2-oxo-1H-pyridine-3,4-dicarboxylate
CID 19935590
4-fluoro-3-methyl-2-nitrobenzamide
CID 131120224
2,5-difluoro-4-methyl-3-nitrobenzamide
CID 169268617
2-(3,5-dimethyl-4-nitro-1H-pyrrol-2-yl)ethyl formate
CID 175264829
3-chloro-2,6-dimethyl-5-nitro-1H-pyridin-4-one
CID 536005
3-carbamoyl-4-nitro-1H-pyrazole-5-carboxylic acid
CID 143050689
3-bromo-5-methyl-2-nitrobenzamide
CID 130924275
2-(5-methyl-4-nitro-1H-pyrazol-3-yl)propanedioic acid
CID 67556897

Frequently Asked Questions

What is the IUPAC name of 3,5-dimethyl-4-nitro-1H-pyrrole-2-carboxamide?
The IUPAC name of 3,5-dimethyl-4-nitro-1H-pyrrole-2-carboxamide (CID 141229738) is 3,5-dimethyl-4-nitro-1H-pyrrole-2-carboxamide.
What is the SMILES notation for 3,5-dimethyl-4-nitro-1H-pyrrole-2-carboxamide?
The canonical SMILES for 3,5-dimethyl-4-nitro-1H-pyrrole-2-carboxamide is Cc1[nH]c(C(N)=O)c(C)c1[N+](=O)[O-].
What is the InChIKey of 3,5-dimethyl-4-nitro-1H-pyrrole-2-carboxamide?
The InChIKey is QYEPZYNQVXIZLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9N3O3/c1-3-5(7(8)11)9-4(2)6(3)10(12)13/h9H,1-2H3,(H2,8,11).
What are the key properties of 3,5-dimethyl-4-nitro-1H-pyrrole-2-carboxamide?
3,5-dimethyl-4-nitro-1H-pyrrole-2-carboxamide has a molecular weight of 183.17 g/mol, XLogP of 0.64, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dimethyl-4-nitro-1H-pyrrole-2-carboxamide is sourced from PubChem (CID 141229738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).