6-[(1-methyl-5-nitropyrrole-2-carbonyl)amino]hexanoic acid

C12H17N3O5 — CID 28740704

IUPAC6-[(1-methyl-5-nitropyrrole-2-carbonyl)amino]hexanoic acid
SMILESCn1c(C(=O)NCCCCCC(=O)O)ccc1[N+](=O)[O-]
InChIInChI=1S/C12H17N3O5/c1-14-9(6-7-10(14)15(19)20)12(18)13-8-4-2-3-5-11(16)17/h6-7H,2-5,8H2,1H3,(H,13,18)(H,16,17)
InChIKeyAFTAQTNUPMUTGU-UHFFFAOYSA-N
MW283.28 g/mol
LogP1.31
Rot. Bonds8

About 6-[(1-methyl-5-nitropyrrole-2-carbonyl)amino]hexanoic acid

6-[(1-methyl-5-nitropyrrole-2-carbonyl)amino]hexanoic acid (PubChem CID 28740704) has the molecular formula C12H17N3O5 and a molecular weight of 283.28 g/mol. Its IUPAC name is 6-[(1-methyl-5-nitropyrrole-2-carbonyl)amino]hexanoic acid.

Molecular Properties

Compound Name6-[(1-methyl-5-nitropyrrole-2-carbonyl)amino]hexanoic acid
PubChem CID28740704
Molecular FormulaC12H17N3O5
Molecular Weight283.28 g/mol
Exact Mass283.12
IUPAC Name6-[(1-methyl-5-nitropyrrole-2-carbonyl)amino]hexanoic acid
SMILESCn1c(C(=O)NCCCCCC(=O)O)ccc1[N+](=O)[O-]
InChIInChI=1S/C12H17N3O5/c1-14-9(6-7-10(14)15(19)20)12(18)13-8-4-2-3-5-11(16)17/h6-7H,2-5,8H2,1H3,(H,13,18)(H,16,17)
InChIKeyAFTAQTNUPMUTGU-UHFFFAOYSA-N
XLogP1.31
TPSA114.47 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.28
LogP ≤ 51.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 6-[(1-methyl-5-nitropyrrole-2-carbonyl)amino]hexanoic acid?
The IUPAC name of 6-[(1-methyl-5-nitropyrrole-2-carbonyl)amino]hexanoic acid (CID 28740704) is 6-[(1-methyl-5-nitropyrrole-2-carbonyl)amino]hexanoic acid.
What is the SMILES notation for 6-[(1-methyl-5-nitropyrrole-2-carbonyl)amino]hexanoic acid?
The canonical SMILES for 6-[(1-methyl-5-nitropyrrole-2-carbonyl)amino]hexanoic acid is Cn1c(C(=O)NCCCCCC(=O)O)ccc1[N+](=O)[O-].
What is the InChIKey of 6-[(1-methyl-5-nitropyrrole-2-carbonyl)amino]hexanoic acid?
The InChIKey is AFTAQTNUPMUTGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O5/c1-14-9(6-7-10(14)15(19)20)12(18)13-8-4-2-3-5-11(16)17/h6-7H,2-5,8H2,1H3,(H,13,18)(H,16,17).
What are the key properties of 6-[(1-methyl-5-nitropyrrole-2-carbonyl)amino]hexanoic acid?
6-[(1-methyl-5-nitropyrrole-2-carbonyl)amino]hexanoic acid has a molecular weight of 283.28 g/mol, XLogP of 1.31, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(1-methyl-5-nitropyrrole-2-carbonyl)amino]hexanoic acid is sourced from PubChem (CID 28740704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).