1-methyl-2-[(5-nitro-1H-pyrrole-2-carbonyl)amino]cyclopentane-1-carboxylic acid

C12H15N3O5 — CID 82760434

IUPAC1-methyl-2-[(5-nitro-1H-pyrrole-2-carbonyl)amino]cyclopentane-1-carboxylic acid
SMILESCC1(C(=O)O)CCCC1NC(=O)c1ccc([N+](=O)[O-])[nH]1
InChIInChI=1S/C12H15N3O5/c1-12(11(17)18)6-2-3-8(12)14-10(16)7-4-5-9(13-7)15(19)20/h4-5,8,13H,2-3,6H2,1H3,(H,14,16)(H,17,18)
InChIKeyUCXKRMBOSAQRRT-UHFFFAOYSA-N
MW281.27 g/mol
LogP1.30
Rot. Bonds4

About 1-methyl-2-[(5-nitro-1H-pyrrole-2-carbonyl)amino]cyclopentane-1-carboxylic acid

1-methyl-2-[(5-nitro-1H-pyrrole-2-carbonyl)amino]cyclopentane-1-carboxylic acid (PubChem CID 82760434) has the molecular formula C12H15N3O5 and a molecular weight of 281.27 g/mol. Its IUPAC name is 1-methyl-2-[(5-nitro-1H-pyrrole-2-carbonyl)amino]cyclopentane-1-carboxylic acid.

Molecular Properties

Compound Name1-methyl-2-[(5-nitro-1H-pyrrole-2-carbonyl)amino]cyclopentane-1-carboxylic acid
PubChem CID82760434
Molecular FormulaC12H15N3O5
Molecular Weight281.27 g/mol
Exact Mass281.10
IUPAC Name1-methyl-2-[(5-nitro-1H-pyrrole-2-carbonyl)amino]cyclopentane-1-carboxylic acid
SMILESCC1(C(=O)O)CCCC1NC(=O)c1ccc([N+](=O)[O-])[nH]1
InChIInChI=1S/C12H15N3O5/c1-12(11(17)18)6-2-3-8(12)14-10(16)7-4-5-9(13-7)15(19)20/h4-5,8,13H,2-3,6H2,1H3,(H,14,16)(H,17,18)
InChIKeyUCXKRMBOSAQRRT-UHFFFAOYSA-N
XLogP1.30
TPSA125.33 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.27
LogP ≤ 51.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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-methyl-2-[(5-nitro-1H-pyrrole-2-carbonyl)amino]cyclopentane-1-carboxylic acid?
The IUPAC name of 1-methyl-2-[(5-nitro-1H-pyrrole-2-carbonyl)amino]cyclopentane-1-carboxylic acid (CID 82760434) is 1-methyl-2-[(5-nitro-1H-pyrrole-2-carbonyl)amino]cyclopentane-1-carboxylic acid.
What is the SMILES notation for 1-methyl-2-[(5-nitro-1H-pyrrole-2-carbonyl)amino]cyclopentane-1-carboxylic acid?
The canonical SMILES for 1-methyl-2-[(5-nitro-1H-pyrrole-2-carbonyl)amino]cyclopentane-1-carboxylic acid is CC1(C(=O)O)CCCC1NC(=O)c1ccc([N+](=O)[O-])[nH]1.
What is the InChIKey of 1-methyl-2-[(5-nitro-1H-pyrrole-2-carbonyl)amino]cyclopentane-1-carboxylic acid?
The InChIKey is UCXKRMBOSAQRRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O5/c1-12(11(17)18)6-2-3-8(12)14-10(16)7-4-5-9(13-7)15(19)20/h4-5,8,13H,2-3,6H2,1H3,(H,14,16)(H,17,18).
What are the key properties of 1-methyl-2-[(5-nitro-1H-pyrrole-2-carbonyl)amino]cyclopentane-1-carboxylic acid?
1-methyl-2-[(5-nitro-1H-pyrrole-2-carbonyl)amino]cyclopentane-1-carboxylic acid has a molecular weight of 281.27 g/mol, XLogP of 1.30, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-2-[(5-nitro-1H-pyrrole-2-carbonyl)amino]cyclopentane-1-carboxylic acid is sourced from PubChem (CID 82760434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).