2-[[1-(hydroxymethyl)cyclobutyl]amino]-5-nitropyridine-3-carboxylic acid

C11H13N3O5 — CID 114046863

IUPAC2-[[1-(hydroxymethyl)cyclobutyl]amino]-5-nitropyridine-3-carboxylic acid
SMILESO=C(O)c1cc([N+](=O)[O-])cnc1NC1(CO)CCC1
InChIInChI=1S/C11H13N3O5/c15-6-11(2-1-3-11)13-9-8(10(16)17)4-7(5-12-9)14(18)19/h4-5,15H,1-3,6H2,(H,12,13)(H,16,17)
InChIKeyJPJCYVRSWIPVDL-UHFFFAOYSA-N
MW267.24 g/mol
LogP1.01
Rot. Bonds5

About 2-[[1-(hydroxymethyl)cyclobutyl]amino]-5-nitropyridine-3-carboxylic acid

2-[[1-(hydroxymethyl)cyclobutyl]amino]-5-nitropyridine-3-carboxylic acid (PubChem CID 114046863) has the molecular formula C11H13N3O5 and a molecular weight of 267.24 g/mol. Its IUPAC name is 2-[[1-(hydroxymethyl)cyclobutyl]amino]-5-nitropyridine-3-carboxylic acid.

Molecular Properties

Compound Name2-[[1-(hydroxymethyl)cyclobutyl]amino]-5-nitropyridine-3-carboxylic acid
PubChem CID114046863
Molecular FormulaC11H13N3O5
Molecular Weight267.24 g/mol
Exact Mass267.09
IUPAC Name2-[[1-(hydroxymethyl)cyclobutyl]amino]-5-nitropyridine-3-carboxylic acid
SMILESO=C(O)c1cc([N+](=O)[O-])cnc1NC1(CO)CCC1
InChIInChI=1S/C11H13N3O5/c15-6-11(2-1-3-11)13-9-8(10(16)17)4-7(5-12-9)14(18)19/h4-5,15H,1-3,6H2,(H,12,13)(H,16,17)
InChIKeyJPJCYVRSWIPVDL-UHFFFAOYSA-N
XLogP1.01
TPSA125.59 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.24
LogP ≤ 51.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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-[(5-methyl-3-nitro-2-pyridinyl)amino]cyclobutyl]methanol
CID 115731868
2-(ethylamino)-5-nitropyridine-3-carboxylic acid
CID 82470807
2-(1-cyclopropylethylamino)-5-nitropyridine-3-carboxylic acid
CID 114046682
2-[(2,2-difluoro-3-hydroxypropyl)amino]-5-nitropyridine-3-carboxylic acid
CID 114154314
2-[(1-hydroxy-3-methoxypropan-2-yl)amino]-5-nitropyridine-3-carboxylic acid
CID 106190136
2-[2-(dimethylamino)ethylamino]-5-nitropyridine-3-carboxylic acid
CID 98016555
2-(1-hydroxypentan-3-ylamino)-5-nitropyridine-3-carboxylic acid
CID 114046856
[1-(2,6-difluoro-4-nitroanilino)cyclobutyl]methanol
CID 103828751
[1-[(3-nitro-2-pyridinyl)amino]cyclobutyl]methanol
CID 115731831
1-[(3-chloro-5-nitro-2-pyridinyl)amino]cyclopentane-1-carboxylic acid
CID 114046425
2-(3,3-dimethylbutan-2-ylamino)-5-nitropyridine-3-carboxylic acid
CID 114046842
[1-[(3-bromo-4-methyl-5-nitro-2-pyridinyl)amino]cyclohexyl]methanol
CID 104507954

Frequently Asked Questions

What is the IUPAC name of 2-[[1-(hydroxymethyl)cyclobutyl]amino]-5-nitropyridine-3-carboxylic acid?
The IUPAC name of 2-[[1-(hydroxymethyl)cyclobutyl]amino]-5-nitropyridine-3-carboxylic acid (CID 114046863) is 2-[[1-(hydroxymethyl)cyclobutyl]amino]-5-nitropyridine-3-carboxylic acid.
What is the SMILES notation for 2-[[1-(hydroxymethyl)cyclobutyl]amino]-5-nitropyridine-3-carboxylic acid?
The canonical SMILES for 2-[[1-(hydroxymethyl)cyclobutyl]amino]-5-nitropyridine-3-carboxylic acid is O=C(O)c1cc([N+](=O)[O-])cnc1NC1(CO)CCC1.
What is the InChIKey of 2-[[1-(hydroxymethyl)cyclobutyl]amino]-5-nitropyridine-3-carboxylic acid?
The InChIKey is JPJCYVRSWIPVDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N3O5/c15-6-11(2-1-3-11)13-9-8(10(16)17)4-7(5-12-9)14(18)19/h4-5,15H,1-3,6H2,(H,12,13)(H,16,17).
What are the key properties of 2-[[1-(hydroxymethyl)cyclobutyl]amino]-5-nitropyridine-3-carboxylic acid?
2-[[1-(hydroxymethyl)cyclobutyl]amino]-5-nitropyridine-3-carboxylic acid has a molecular weight of 267.24 g/mol, XLogP of 1.01, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(hydroxymethyl)cyclobutyl]amino]-5-nitropyridine-3-carboxylic acid is sourced from PubChem (CID 114046863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).