N-(4-chloro-2-pyridinyl)-4-nitro-1-propan-2-ylpyrrole-2-carboxamide

C13H13ClN4O3 — CID 104820971

IUPACN-(4-chloro-2-pyridinyl)-4-nitro-1-propan-2-ylpyrrole-2-carboxamide
SMILESCC(C)n1cc([N+](=O)[O-])cc1C(=O)Nc1cc(Cl)ccn1
InChIInChI=1S/C13H13ClN4O3/c1-8(2)17-7-10(18(20)21)6-11(17)13(19)16-12-5-9(14)3-4-15-12/h3-8H,1-2H3,(H,15,16,19)
InChIKeyPHHKTFJNEOOQEN-UHFFFAOYSA-N
MW308.73 g/mol
LogP3.28
Rot. Bonds4

About N-(4-chloro-2-pyridinyl)-4-nitro-1-propan-2-ylpyrrole-2-carboxamide

N-(4-chloro-2-pyridinyl)-4-nitro-1-propan-2-ylpyrrole-2-carboxamide (PubChem CID 104820971) has the molecular formula C13H13ClN4O3 and a molecular weight of 308.73 g/mol. Its IUPAC name is N-(4-chloro-2-pyridinyl)-4-nitro-1-propan-2-ylpyrrole-2-carboxamide.

Molecular Properties

Compound NameN-(4-chloro-2-pyridinyl)-4-nitro-1-propan-2-ylpyrrole-2-carboxamide
PubChem CID104820971
Molecular FormulaC13H13ClN4O3
Molecular Weight308.73 g/mol
Exact Mass308.07
IUPAC NameN-(4-chloro-2-pyridinyl)-4-nitro-1-propan-2-ylpyrrole-2-carboxamide
SMILESCC(C)n1cc([N+](=O)[O-])cc1C(=O)Nc1cc(Cl)ccn1
InChIInChI=1S/C13H13ClN4O3/c1-8(2)17-7-10(18(20)21)6-11(17)13(19)16-12-5-9(14)3-4-15-12/h3-8H,1-2H3,(H,15,16,19)
InChIKeyPHHKTFJNEOOQEN-UHFFFAOYSA-N
XLogP3.28
TPSA90.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.73
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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Frequently Asked Questions

What is the IUPAC name of N-(4-chloro-2-pyridinyl)-4-nitro-1-propan-2-ylpyrrole-2-carboxamide?
The IUPAC name of N-(4-chloro-2-pyridinyl)-4-nitro-1-propan-2-ylpyrrole-2-carboxamide (CID 104820971) is N-(4-chloro-2-pyridinyl)-4-nitro-1-propan-2-ylpyrrole-2-carboxamide.
What is the SMILES notation for N-(4-chloro-2-pyridinyl)-4-nitro-1-propan-2-ylpyrrole-2-carboxamide?
The canonical SMILES for N-(4-chloro-2-pyridinyl)-4-nitro-1-propan-2-ylpyrrole-2-carboxamide is CC(C)n1cc([N+](=O)[O-])cc1C(=O)Nc1cc(Cl)ccn1.
What is the InChIKey of N-(4-chloro-2-pyridinyl)-4-nitro-1-propan-2-ylpyrrole-2-carboxamide?
The InChIKey is PHHKTFJNEOOQEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClN4O3/c1-8(2)17-7-10(18(20)21)6-11(17)13(19)16-12-5-9(14)3-4-15-12/h3-8H,1-2H3,(H,15,16,19).
What are the key properties of N-(4-chloro-2-pyridinyl)-4-nitro-1-propan-2-ylpyrrole-2-carboxamide?
N-(4-chloro-2-pyridinyl)-4-nitro-1-propan-2-ylpyrrole-2-carboxamide has a molecular weight of 308.73 g/mol, XLogP of 3.28, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chloro-2-pyridinyl)-4-nitro-1-propan-2-ylpyrrole-2-carboxamide is sourced from PubChem (CID 104820971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).