2-methyl-6-[(4-nitro-1H-pyrrole-2-carbonyl)amino]heptanoic acid

C13H19N3O5 — CID 65286241

IUPAC2-methyl-6-[(4-nitro-1H-pyrrole-2-carbonyl)amino]heptanoic acid
SMILESCC(CCCC(C)C(=O)O)NC(=O)c1cc([N+](=O)[O-])c[nH]1
InChIInChI=1S/C13H19N3O5/c1-8(13(18)19)4-3-5-9(2)15-12(17)11-6-10(7-14-11)16(20)21/h6-9,14H,3-5H2,1-2H3,(H,15,17)(H,18,19)
InChIKeyBAZRKLPKDGNITL-UHFFFAOYSA-N
MW297.31 g/mol
LogP1.93
Rot. Bonds8

About 2-methyl-6-[(4-nitro-1H-pyrrole-2-carbonyl)amino]heptanoic acid

2-methyl-6-[(4-nitro-1H-pyrrole-2-carbonyl)amino]heptanoic acid (PubChem CID 65286241) has the molecular formula C13H19N3O5 and a molecular weight of 297.31 g/mol. Its IUPAC name is 2-methyl-6-[(4-nitro-1H-pyrrole-2-carbonyl)amino]heptanoic acid.

Molecular Properties

Compound Name2-methyl-6-[(4-nitro-1H-pyrrole-2-carbonyl)amino]heptanoic acid
PubChem CID65286241
Molecular FormulaC13H19N3O5
Molecular Weight297.31 g/mol
Exact Mass297.13
IUPAC Name2-methyl-6-[(4-nitro-1H-pyrrole-2-carbonyl)amino]heptanoic acid
SMILESCC(CCCC(C)C(=O)O)NC(=O)c1cc([N+](=O)[O-])c[nH]1
InChIInChI=1S/C13H19N3O5/c1-8(13(18)19)4-3-5-9(2)15-12(17)11-6-10(7-14-11)16(20)21/h6-9,14H,3-5H2,1-2H3,(H,15,17)(H,18,19)
InChIKeyBAZRKLPKDGNITL-UHFFFAOYSA-N
XLogP1.93
TPSA125.33 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.31
LogP ≤ 51.93
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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Related Compounds

2-methyl-4-[(4-nitro-1H-pyrrole-2-carbonyl)amino]butanoic acid
CID 80538660
(2S,3R)-3-hydroxy-2-[(4-nitro-1H-pyrrole-2-carbonyl)amino]butanoic acid
CID 28740968
(2S)-3,3-dimethyl-2-[(4-nitro-1H-pyrrole-2-carbonyl)amino]butanoic acid
CID 61143233
ethyl 2-[(4-nitro-1H-pyrrole-2-carbonyl)amino]propanoate
CID 61344417
N-(1-hydroxybutan-2-yl)-4-nitro-1H-pyrrole-2-carboxamide
CID 43394223
2-methyl-6-[(4-nitro-2-pyridinyl)amino]heptanoic acid
CID 65289526
N-(3-chloro-2,2-dimethylpropyl)-4-nitro-1H-pyrrole-2-carboxamide
CID 115364680
methyl 2-[(4-nitro-1H-pyrrole-2-carbonyl)amino]acetate
CID 43408669
N-(2-aminobutyl)-4-nitro-1H-pyrrole-2-carboxamide
CID 63731145
N-(3-hydroxy-2,3-dimethylbutan-2-yl)-4-nitro-1H-pyrrole-2-carboxamide
CID 113354459
N-(1-amino-2,4-dimethylpentan-2-yl)-4-nitro-1H-pyrrole-2-carboxamide
CID 81485800
6-[(5-ethylfuran-2-carbonyl)amino]-2-methylheptanoic acid
CID 65285809

Frequently Asked Questions

What is the IUPAC name of 2-methyl-6-[(4-nitro-1H-pyrrole-2-carbonyl)amino]heptanoic acid?
The IUPAC name of 2-methyl-6-[(4-nitro-1H-pyrrole-2-carbonyl)amino]heptanoic acid (CID 65286241) is 2-methyl-6-[(4-nitro-1H-pyrrole-2-carbonyl)amino]heptanoic acid.
What is the SMILES notation for 2-methyl-6-[(4-nitro-1H-pyrrole-2-carbonyl)amino]heptanoic acid?
The canonical SMILES for 2-methyl-6-[(4-nitro-1H-pyrrole-2-carbonyl)amino]heptanoic acid is CC(CCCC(C)C(=O)O)NC(=O)c1cc([N+](=O)[O-])c[nH]1.
What is the InChIKey of 2-methyl-6-[(4-nitro-1H-pyrrole-2-carbonyl)amino]heptanoic acid?
The InChIKey is BAZRKLPKDGNITL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O5/c1-8(13(18)19)4-3-5-9(2)15-12(17)11-6-10(7-14-11)16(20)21/h6-9,14H,3-5H2,1-2H3,(H,15,17)(H,18,19).
What are the key properties of 2-methyl-6-[(4-nitro-1H-pyrrole-2-carbonyl)amino]heptanoic acid?
2-methyl-6-[(4-nitro-1H-pyrrole-2-carbonyl)amino]heptanoic acid has a molecular weight of 297.31 g/mol, XLogP of 1.93, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-6-[(4-nitro-1H-pyrrole-2-carbonyl)amino]heptanoic acid is sourced from PubChem (CID 65286241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).