N-(6-chloro-3-nitro-2-pyridinyl)-1,5-dimethylpyrrole-2-carboxamide

C12H11ClN4O3 — CID 104820470

IUPACN-(6-chloro-3-nitro-2-pyridinyl)-1,5-dimethylpyrrole-2-carboxamide
SMILESCc1ccc(C(=O)Nc2nc(Cl)ccc2[N+](=O)[O-])n1C
InChIInChI=1S/C12H11ClN4O3/c1-7-3-4-9(16(7)2)12(18)15-11-8(17(19)20)5-6-10(13)14-11/h3-6H,1-2H3,(H,14,15,18)
InChIKeyDFGGRMTXANUKOA-UHFFFAOYSA-N
MW294.70 g/mol
LogP2.54
Rot. Bonds3

About N-(6-chloro-3-nitro-2-pyridinyl)-1,5-dimethylpyrrole-2-carboxamide

N-(6-chloro-3-nitro-2-pyridinyl)-1,5-dimethylpyrrole-2-carboxamide (PubChem CID 104820470) has the molecular formula C12H11ClN4O3 and a molecular weight of 294.70 g/mol. Its IUPAC name is N-(6-chloro-3-nitro-2-pyridinyl)-1,5-dimethylpyrrole-2-carboxamide.

Molecular Properties

Compound NameN-(6-chloro-3-nitro-2-pyridinyl)-1,5-dimethylpyrrole-2-carboxamide
PubChem CID104820470
Molecular FormulaC12H11ClN4O3
Molecular Weight294.70 g/mol
Exact Mass294.05
IUPAC NameN-(6-chloro-3-nitro-2-pyridinyl)-1,5-dimethylpyrrole-2-carboxamide
SMILESCc1ccc(C(=O)Nc2nc(Cl)ccc2[N+](=O)[O-])n1C
InChIInChI=1S/C12H11ClN4O3/c1-7-3-4-9(16(7)2)12(18)15-11-8(17(19)20)5-6-10(13)14-11/h3-6H,1-2H3,(H,14,15,18)
InChIKeyDFGGRMTXANUKOA-UHFFFAOYSA-N
XLogP2.54
TPSA90.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.70
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', '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-(6-chloro-3-nitro-2-pyridinyl)-1,3,5-trimethylpyrazole-4-carboxamide
CID 104820422
N-(6-chloro-3-nitro-2-pyridinyl)-3,5-dimethylbenzamide
CID 115576070
N-(6-chloro-3-nitro-2-pyridinyl)-2,5-dimethylbenzamide
CID 104820207
N-(6-chloro-3-nitro-2-pyridinyl)-4-hydroxybenzamide
CID 104820312
N-(6-chloro-3-nitro-2-pyridinyl)-2-fluorobenzamide
CID 115576061
N-(6-chloro-3-nitro-2-pyridinyl)-3-methylpyridine-2-carboxamide
CID 104820263
3-chloro-N-(6-chloro-3-nitro-2-pyridinyl)-4-fluorobenzamide
CID 104820375
2-chloro-N-(6-chloro-3-nitro-2-pyridinyl)-6-fluorobenzamide
CID 104820349
N-(6-chloro-3-nitro-2-pyridinyl)but-2-ynamide
CID 107996143
N-(6-chloro-3-nitro-2-pyridinyl)-2-iodobenzamide
CID 104820266
N-(6-chloro-3-nitro-2-pyridinyl)-3-methoxypropanamide
CID 104820229
N-(6-chloro-3-nitro-2-pyridinyl)pyrazine-2-carboxamide
CID 104820251

Frequently Asked Questions

What is the IUPAC name of N-(6-chloro-3-nitro-2-pyridinyl)-1,5-dimethylpyrrole-2-carboxamide?
The IUPAC name of N-(6-chloro-3-nitro-2-pyridinyl)-1,5-dimethylpyrrole-2-carboxamide (CID 104820470) is N-(6-chloro-3-nitro-2-pyridinyl)-1,5-dimethylpyrrole-2-carboxamide.
What is the SMILES notation for N-(6-chloro-3-nitro-2-pyridinyl)-1,5-dimethylpyrrole-2-carboxamide?
The canonical SMILES for N-(6-chloro-3-nitro-2-pyridinyl)-1,5-dimethylpyrrole-2-carboxamide is Cc1ccc(C(=O)Nc2nc(Cl)ccc2[N+](=O)[O-])n1C.
What is the InChIKey of N-(6-chloro-3-nitro-2-pyridinyl)-1,5-dimethylpyrrole-2-carboxamide?
The InChIKey is DFGGRMTXANUKOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11ClN4O3/c1-7-3-4-9(16(7)2)12(18)15-11-8(17(19)20)5-6-10(13)14-11/h3-6H,1-2H3,(H,14,15,18).
What are the key properties of N-(6-chloro-3-nitro-2-pyridinyl)-1,5-dimethylpyrrole-2-carboxamide?
N-(6-chloro-3-nitro-2-pyridinyl)-1,5-dimethylpyrrole-2-carboxamide has a molecular weight of 294.70 g/mol, XLogP of 2.54, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-chloro-3-nitro-2-pyridinyl)-1,5-dimethylpyrrole-2-carboxamide is sourced from PubChem (CID 104820470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).