1-[(3-bromo-5-nitro-4-pyridinyl)amino]cyclobutane-1-carboxylic acid

C10H10BrN3O4 — CID 103519000

IUPAC1-[(3-bromo-5-nitro-4-pyridinyl)amino]cyclobutane-1-carboxylic acid
SMILESO=C(O)C1(Nc2c(Br)cncc2[N+](=O)[O-])CCC1
InChIInChI=1S/C10H10BrN3O4/c11-6-4-12-5-7(14(17)18)8(6)13-10(9(15)16)2-1-3-10/h4-5H,1-3H2,(H,12,13)(H,15,16)
InChIKeyWYQREAKKPHORDV-UHFFFAOYSA-N
MW316.11 g/mol
LogP2.17
Rot. Bonds4

About 1-[(3-bromo-5-nitro-4-pyridinyl)amino]cyclobutane-1-carboxylic acid

1-[(3-bromo-5-nitro-4-pyridinyl)amino]cyclobutane-1-carboxylic acid (PubChem CID 103519000) has the molecular formula C10H10BrN3O4 and a molecular weight of 316.11 g/mol. Its IUPAC name is 1-[(3-bromo-5-nitro-4-pyridinyl)amino]cyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name1-[(3-bromo-5-nitro-4-pyridinyl)amino]cyclobutane-1-carboxylic acid
PubChem CID103519000
Molecular FormulaC10H10BrN3O4
Molecular Weight316.11 g/mol
Exact Mass314.99
IUPAC Name1-[(3-bromo-5-nitro-4-pyridinyl)amino]cyclobutane-1-carboxylic acid
SMILESO=C(O)C1(Nc2c(Br)cncc2[N+](=O)[O-])CCC1
InChIInChI=1S/C10H10BrN3O4/c11-6-4-12-5-7(14(17)18)8(6)13-10(9(15)16)2-1-3-10/h4-5H,1-3H2,(H,12,13)(H,15,16)
InChIKeyWYQREAKKPHORDV-UHFFFAOYSA-N
XLogP2.17
TPSA105.36 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.11
LogP ≤ 52.17
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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Related Compounds

3-bromo-N-(1-methylcyclopentyl)-5-nitropyridin-4-amine
CID 103519296
3-bromo-N-[(1-methylcyclopentyl)methyl]-5-nitropyridin-4-amine
CID 103519376
4-[[(3-bromo-5-nitro-4-pyridinyl)amino]methyl]benzoic acid
CID 103518872
2-[[(3-bromo-5-nitro-4-pyridinyl)amino]methyl]-2-ethylbutanoic acid
CID 103519009
3-bromo-N-[[1-(dimethylamino)cyclopentyl]methyl]-5-nitropyridin-4-amine
CID 103877913
1-(5-bromo-4-fluoro-2-nitroanilino)cyclohexane-1-carboxylic acid
CID 116736603
1-[(5-nitropyrimidin-2-yl)amino]cycloheptane-1-carboxylic acid
CID 61292190
1-(5-bromo-2-nitroanilino)cyclopentane-1-carboxylic acid
CID 65341991
1-(2,3-difluoro-6-nitroanilino)cyclopentane-1-carboxylic acid
CID 62533137
1-[(3-chloro-5-nitro-2-pyridinyl)amino]cyclopentane-1-carboxylic acid
CID 114046425
4-[[(3-bromo-5-nitro-4-pyridinyl)amino]methyl]cyclohexan-1-ol
CID 106130057
1-[(1-methyl-4-nitropyrazol-3-yl)amino]cyclohexane-1-carboxylic acid
CID 103079277

Frequently Asked Questions

What is the IUPAC name of 1-[(3-bromo-5-nitro-4-pyridinyl)amino]cyclobutane-1-carboxylic acid?
The IUPAC name of 1-[(3-bromo-5-nitro-4-pyridinyl)amino]cyclobutane-1-carboxylic acid (CID 103519000) is 1-[(3-bromo-5-nitro-4-pyridinyl)amino]cyclobutane-1-carboxylic acid.
What is the SMILES notation for 1-[(3-bromo-5-nitro-4-pyridinyl)amino]cyclobutane-1-carboxylic acid?
The canonical SMILES for 1-[(3-bromo-5-nitro-4-pyridinyl)amino]cyclobutane-1-carboxylic acid is O=C(O)C1(Nc2c(Br)cncc2[N+](=O)[O-])CCC1.
What is the InChIKey of 1-[(3-bromo-5-nitro-4-pyridinyl)amino]cyclobutane-1-carboxylic acid?
The InChIKey is WYQREAKKPHORDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10BrN3O4/c11-6-4-12-5-7(14(17)18)8(6)13-10(9(15)16)2-1-3-10/h4-5H,1-3H2,(H,12,13)(H,15,16).
What are the key properties of 1-[(3-bromo-5-nitro-4-pyridinyl)amino]cyclobutane-1-carboxylic acid?
1-[(3-bromo-5-nitro-4-pyridinyl)amino]cyclobutane-1-carboxylic acid has a molecular weight of 316.11 g/mol, XLogP of 2.17, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-bromo-5-nitro-4-pyridinyl)amino]cyclobutane-1-carboxylic acid is sourced from PubChem (CID 103519000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).