1-[[(4-nitro-1H-pyrrole-2-carbonyl)amino]methyl]cyclobutane-1-carboxylic acid

C11H13N3O5 — CID 115445101

IUPAC1-[[(4-nitro-1H-pyrrole-2-carbonyl)amino]methyl]cyclobutane-1-carboxylic acid
SMILESO=C(NCC1(C(=O)O)CCC1)c1cc([N+](=O)[O-])c[nH]1
InChIInChI=1S/C11H13N3O5/c15-9(8-4-7(5-12-8)14(18)19)13-6-11(10(16)17)2-1-3-11/h4-5,12H,1-3,6H2,(H,13,15)(H,16,17)
InChIKeyNPQNHVZCFQOFRI-UHFFFAOYSA-N
MW267.24 g/mol
LogP0.91
Rot. Bonds5

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

1-[[(4-nitro-1H-pyrrole-2-carbonyl)amino]methyl]cyclobutane-1-carboxylic acid (PubChem CID 115445101) has the molecular formula C11H13N3O5 and a molecular weight of 267.24 g/mol. Its IUPAC name is 1-[[(4-nitro-1H-pyrrole-2-carbonyl)amino]methyl]cyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name1-[[(4-nitro-1H-pyrrole-2-carbonyl)amino]methyl]cyclobutane-1-carboxylic acid
PubChem CID115445101
Molecular FormulaC11H13N3O5
Molecular Weight267.24 g/mol
Exact Mass267.09
IUPAC Name1-[[(4-nitro-1H-pyrrole-2-carbonyl)amino]methyl]cyclobutane-1-carboxylic acid
SMILESO=C(NCC1(C(=O)O)CCC1)c1cc([N+](=O)[O-])c[nH]1
InChIInChI=1S/C11H13N3O5/c15-9(8-4-7(5-12-8)14(18)19)13-6-11(10(16)17)2-1-3-11/h4-5,12H,1-3,6H2,(H,13,15)(H,16,17)
InChIKeyNPQNHVZCFQOFRI-UHFFFAOYSA-N
XLogP0.91
TPSA125.33 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.24
LogP ≤ 50.91
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

1-[[(2-methyl-4-nitrobenzoyl)amino]methyl]cyclobutane-1-carboxylic acid
CID 81369838
1-[[[2-(4-nitrophenyl)acetyl]amino]methyl]cyclobutane-1-carboxylic acid
CID 81369467
1-[[(3-methyl-5-nitrobenzoyl)amino]methyl]cyclohexane-1-carboxylic acid
CID 120690136
methyl 2-[(4-nitro-1H-pyrrole-2-carbonyl)amino]acetate
CID 43408669
2-methyl-4-[(4-nitro-1H-pyrrole-2-carbonyl)amino]butanoic acid
CID 80538660
N-[[1-(hydroxymethyl)cyclopentyl]methyl]-5-nitro-2-oxo-1H-pyridine-3-carboxamide
CID 115362145
N-[2-(cycloheptylamino)ethyl]-4-nitro-1H-pyrrole-2-carboxamide;hydrochloride
CID 119619170
N-(3-chloro-2,2-dimethylpropyl)-4-nitro-1H-pyrrole-2-carboxamide
CID 115364680
1-[[(4-chloro-1H-pyrrole-2-carbonyl)amino]methyl]-4-methylcyclohexane-1-carboxylic acid
CID 115440865
1-[[(2-fluoro-4-nitrobenzoyl)amino]methyl]cyclopropane-1-carboxylic acid
CID 115449966
4-nitro-N-[2-[(2S)-pyrrolidin-2-yl]ethyl]-1H-pyrrole-2-carboxamide
CID 104955047
1-[[(5-methylpyrazine-2-carbonyl)amino]methyl]cyclobutane-1-carboxylic acid
CID 81362499

Frequently Asked Questions

What is the IUPAC name of 1-[[(4-nitro-1H-pyrrole-2-carbonyl)amino]methyl]cyclobutane-1-carboxylic acid?
The IUPAC name of 1-[[(4-nitro-1H-pyrrole-2-carbonyl)amino]methyl]cyclobutane-1-carboxylic acid (CID 115445101) is 1-[[(4-nitro-1H-pyrrole-2-carbonyl)amino]methyl]cyclobutane-1-carboxylic acid.
What is the SMILES notation for 1-[[(4-nitro-1H-pyrrole-2-carbonyl)amino]methyl]cyclobutane-1-carboxylic acid?
The canonical SMILES for 1-[[(4-nitro-1H-pyrrole-2-carbonyl)amino]methyl]cyclobutane-1-carboxylic acid is O=C(NCC1(C(=O)O)CCC1)c1cc([N+](=O)[O-])c[nH]1.
What is the InChIKey of 1-[[(4-nitro-1H-pyrrole-2-carbonyl)amino]methyl]cyclobutane-1-carboxylic acid?
The InChIKey is NPQNHVZCFQOFRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N3O5/c15-9(8-4-7(5-12-8)14(18)19)13-6-11(10(16)17)2-1-3-11/h4-5,12H,1-3,6H2,(H,13,15)(H,16,17).
What are the key properties of 1-[[(4-nitro-1H-pyrrole-2-carbonyl)amino]methyl]cyclobutane-1-carboxylic acid?
1-[[(4-nitro-1H-pyrrole-2-carbonyl)amino]methyl]cyclobutane-1-carboxylic acid has a molecular weight of 267.24 g/mol, XLogP of 0.91, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(4-nitro-1H-pyrrole-2-carbonyl)amino]methyl]cyclobutane-1-carboxylic acid is sourced from PubChem (CID 115445101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).