6-[[1-(hydroxymethyl)cyclobutyl]amino]-3-nitropyridine-2-carbonitrile

C11H12N4O3 — CID 103472094

IUPAC6-[[1-(hydroxymethyl)cyclobutyl]amino]-3-nitropyridine-2-carbonitrile
SMILESN#Cc1nc(NC2(CO)CCC2)ccc1[N+](=O)[O-]
InChIInChI=1S/C11H12N4O3/c12-6-8-9(15(17)18)2-3-10(13-8)14-11(7-16)4-1-5-11/h2-3,16H,1,4-5,7H2,(H,13,14)
InChIKeyDAMTZGDUIBAUHO-UHFFFAOYSA-N
MW248.24 g/mol
LogP1.19
Rot. Bonds4

About 6-[[1-(hydroxymethyl)cyclobutyl]amino]-3-nitropyridine-2-carbonitrile

6-[[1-(hydroxymethyl)cyclobutyl]amino]-3-nitropyridine-2-carbonitrile (PubChem CID 103472094) has the molecular formula C11H12N4O3 and a molecular weight of 248.24 g/mol. Its IUPAC name is 6-[[1-(hydroxymethyl)cyclobutyl]amino]-3-nitropyridine-2-carbonitrile.

Molecular Properties

Compound Name6-[[1-(hydroxymethyl)cyclobutyl]amino]-3-nitropyridine-2-carbonitrile
PubChem CID103472094
Molecular FormulaC11H12N4O3
Molecular Weight248.24 g/mol
Exact Mass248.09
IUPAC Name6-[[1-(hydroxymethyl)cyclobutyl]amino]-3-nitropyridine-2-carbonitrile
SMILESN#Cc1nc(NC2(CO)CCC2)ccc1[N+](=O)[O-]
InChIInChI=1S/C11H12N4O3/c12-6-8-9(15(17)18)2-3-10(13-8)14-11(7-16)4-1-5-11/h2-3,16H,1,4-5,7H2,(H,13,14)
InChIKeyDAMTZGDUIBAUHO-UHFFFAOYSA-N
XLogP1.19
TPSA112.08 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.24
LogP ≤ 51.19
H-Bond Donors ≤ 52
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-[(6-cyano-5-nitro-2-pyridinyl)amino]cyclohexane-1-carboxylic acid
CID 103469905
5-[[1-(hydroxymethyl)cyclobutyl]amino]-2-nitrobenzonitrile
CID 104844166
6-[(1-hydroxycyclohexyl)methylamino]-3-nitropyridine-2-carbonitrile
CID 103471774
[1-(4-nitroanilino)cyclopentyl]methanol
CID 59683301
[1-[(3-nitro-2-pyridinyl)amino]cyclobutyl]methanol
CID 115731831
3-[(6-cyano-5-nitro-2-pyridinyl)amino]-2-hydroxypropanamide
CID 106170824
[1-(4-nitroanilino)cyclohexyl]methanol
CID 62520982
[1-(3-amino-4-nitroanilino)cyclohexyl]methanol
CID 106749253
[1-(5-bromo-2-nitroanilino)cyclohexyl]methanol
CID 65343189
6-[(3,3-dimethylcyclohexyl)amino]-3-nitropyridine-2-carbonitrile
CID 103471885
6-[[2-ethyl-2-(hydroxymethyl)butyl]amino]-3-nitropyridine-2-carbonitrile
CID 103578070
6-[(3-hydroxycyclohexyl)methylamino]-3-nitropyridine-2-carbonitrile
CID 103578031

Frequently Asked Questions

What is the IUPAC name of 6-[[1-(hydroxymethyl)cyclobutyl]amino]-3-nitropyridine-2-carbonitrile?
The IUPAC name of 6-[[1-(hydroxymethyl)cyclobutyl]amino]-3-nitropyridine-2-carbonitrile (CID 103472094) is 6-[[1-(hydroxymethyl)cyclobutyl]amino]-3-nitropyridine-2-carbonitrile.
What is the SMILES notation for 6-[[1-(hydroxymethyl)cyclobutyl]amino]-3-nitropyridine-2-carbonitrile?
The canonical SMILES for 6-[[1-(hydroxymethyl)cyclobutyl]amino]-3-nitropyridine-2-carbonitrile is N#Cc1nc(NC2(CO)CCC2)ccc1[N+](=O)[O-].
What is the InChIKey of 6-[[1-(hydroxymethyl)cyclobutyl]amino]-3-nitropyridine-2-carbonitrile?
The InChIKey is DAMTZGDUIBAUHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N4O3/c12-6-8-9(15(17)18)2-3-10(13-8)14-11(7-16)4-1-5-11/h2-3,16H,1,4-5,7H2,(H,13,14).
What are the key properties of 6-[[1-(hydroxymethyl)cyclobutyl]amino]-3-nitropyridine-2-carbonitrile?
6-[[1-(hydroxymethyl)cyclobutyl]amino]-3-nitropyridine-2-carbonitrile has a molecular weight of 248.24 g/mol, XLogP of 1.19, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[1-(hydroxymethyl)cyclobutyl]amino]-3-nitropyridine-2-carbonitrile is sourced from PubChem (CID 103472094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).