1-[[(4-nitro-1-propan-2-ylpyrrole-2-carbonyl)amino]methyl]cyclopropane-1-carboxylic acid

C13H17N3O5 — CID 115449377

IUPAC1-[[(4-nitro-1-propan-2-ylpyrrole-2-carbonyl)amino]methyl]cyclopropane-1-carboxylic acid
SMILESCC(C)n1cc([N+](=O)[O-])cc1C(=O)NCC1(C(=O)O)CC1
InChIInChI=1S/C13H17N3O5/c1-8(2)15-6-9(16(20)21)5-10(15)11(17)14-7-13(3-4-13)12(18)19/h5-6,8H,3-4,7H2,1-2H3,(H,14,17)(H,18,19)
InChIKeyRNHCMKJVTVCHBQ-UHFFFAOYSA-N
MW295.30 g/mol
LogP1.57
Rot. Bonds6

About 1-[[(4-nitro-1-propan-2-ylpyrrole-2-carbonyl)amino]methyl]cyclopropane-1-carboxylic acid

1-[[(4-nitro-1-propan-2-ylpyrrole-2-carbonyl)amino]methyl]cyclopropane-1-carboxylic acid (PubChem CID 115449377) has the molecular formula C13H17N3O5 and a molecular weight of 295.30 g/mol. Its IUPAC name is 1-[[(4-nitro-1-propan-2-ylpyrrole-2-carbonyl)amino]methyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name1-[[(4-nitro-1-propan-2-ylpyrrole-2-carbonyl)amino]methyl]cyclopropane-1-carboxylic acid
PubChem CID115449377
Molecular FormulaC13H17N3O5
Molecular Weight295.30 g/mol
Exact Mass295.12
IUPAC Name1-[[(4-nitro-1-propan-2-ylpyrrole-2-carbonyl)amino]methyl]cyclopropane-1-carboxylic acid
SMILESCC(C)n1cc([N+](=O)[O-])cc1C(=O)NCC1(C(=O)O)CC1
InChIInChI=1S/C13H17N3O5/c1-8(2)15-6-9(16(20)21)5-10(15)11(17)14-7-13(3-4-13)12(18)19/h5-6,8H,3-4,7H2,1-2H3,(H,14,17)(H,18,19)
InChIKeyRNHCMKJVTVCHBQ-UHFFFAOYSA-N
XLogP1.57
TPSA114.47 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.30
LogP ≤ 51.57
H-Bond Donors ≤ 52
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 1-[[(4-nitro-1-propan-2-ylpyrrole-2-carbonyl)amino]methyl]cyclopropane-1-carboxylic acid?
The IUPAC name of 1-[[(4-nitro-1-propan-2-ylpyrrole-2-carbonyl)amino]methyl]cyclopropane-1-carboxylic acid (CID 115449377) is 1-[[(4-nitro-1-propan-2-ylpyrrole-2-carbonyl)amino]methyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for 1-[[(4-nitro-1-propan-2-ylpyrrole-2-carbonyl)amino]methyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for 1-[[(4-nitro-1-propan-2-ylpyrrole-2-carbonyl)amino]methyl]cyclopropane-1-carboxylic acid is CC(C)n1cc([N+](=O)[O-])cc1C(=O)NCC1(C(=O)O)CC1.
What is the InChIKey of 1-[[(4-nitro-1-propan-2-ylpyrrole-2-carbonyl)amino]methyl]cyclopropane-1-carboxylic acid?
The InChIKey is RNHCMKJVTVCHBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O5/c1-8(2)15-6-9(16(20)21)5-10(15)11(17)14-7-13(3-4-13)12(18)19/h5-6,8H,3-4,7H2,1-2H3,(H,14,17)(H,18,19).
What are the key properties of 1-[[(4-nitro-1-propan-2-ylpyrrole-2-carbonyl)amino]methyl]cyclopropane-1-carboxylic acid?
1-[[(4-nitro-1-propan-2-ylpyrrole-2-carbonyl)amino]methyl]cyclopropane-1-carboxylic acid has a molecular weight of 295.30 g/mol, XLogP of 1.57, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(4-nitro-1-propan-2-ylpyrrole-2-carbonyl)amino]methyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 115449377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).