5-[[1-(hydroxymethyl)cyclobutyl]amino]-2-nitrobenzonitrile

C12H13N3O3 — CID 104844166

IUPAC5-[[1-(hydroxymethyl)cyclobutyl]amino]-2-nitrobenzonitrile
SMILESN#Cc1cc(NC2(CO)CCC2)ccc1[N+](=O)[O-]
InChIInChI=1S/C12H13N3O3/c13-7-9-6-10(2-3-11(9)15(17)18)14-12(8-16)4-1-5-12/h2-3,6,14,16H,1,4-5,8H2
InChIKeyPKLURQRQFFJVLH-UHFFFAOYSA-N
MW247.25 g/mol
LogP1.79
Rot. Bonds4

About 5-[[1-(hydroxymethyl)cyclobutyl]amino]-2-nitrobenzonitrile

5-[[1-(hydroxymethyl)cyclobutyl]amino]-2-nitrobenzonitrile (PubChem CID 104844166) has the molecular formula C12H13N3O3 and a molecular weight of 247.25 g/mol. Its IUPAC name is 5-[[1-(hydroxymethyl)cyclobutyl]amino]-2-nitrobenzonitrile.

Molecular Properties

Compound Name5-[[1-(hydroxymethyl)cyclobutyl]amino]-2-nitrobenzonitrile
PubChem CID104844166
Molecular FormulaC12H13N3O3
Molecular Weight247.25 g/mol
Exact Mass247.10
IUPAC Name5-[[1-(hydroxymethyl)cyclobutyl]amino]-2-nitrobenzonitrile
SMILESN#Cc1cc(NC2(CO)CCC2)ccc1[N+](=O)[O-]
InChIInChI=1S/C12H13N3O3/c13-7-9-6-10(2-3-11(9)15(17)18)14-12(8-16)4-1-5-12/h2-3,6,14,16H,1,4-5,8H2
InChIKeyPKLURQRQFFJVLH-UHFFFAOYSA-N
XLogP1.79
TPSA99.19 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.25
LogP ≤ 51.79
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

6-[[1-(hydroxymethyl)cyclobutyl]amino]-3-nitropyridine-2-carbonitrile
CID 103472094
[1-(3-amino-4-nitroanilino)cyclohexyl]methanol
CID 106749253
[1-[4-nitro-3-(trifluoromethyl)anilino]cyclopentyl]methanol
CID 11472201
[1-(4-nitroanilino)cyclopentyl]methanol
CID 59683301
[1-(4-nitro-3-propoxyanilino)cyclopentyl]methanol
CID 63671999
5-[(1-aminocyclobutyl)methylamino]-2-nitrobenzonitrile
CID 103354149
[1-(4-nitroanilino)cyclohexyl]methanol
CID 62520982
1-[(3-cyano-4-nitroanilino)methyl]cyclopropane-1-carboxylic acid
CID 115499973
5-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]-2-nitrobenzonitrile
CID 107865834
[1-(5-bromo-2-nitroanilino)cyclohexyl]methanol
CID 65343189
5-[(1-cyclopropylcyclopropyl)methylamino]-2-nitrobenzonitrile
CID 104844189
2-[1-(3-methoxy-4-nitroanilino)cyclopentyl]acetic acid
CID 64700769

Frequently Asked Questions

What is the IUPAC name of 5-[[1-(hydroxymethyl)cyclobutyl]amino]-2-nitrobenzonitrile?
The IUPAC name of 5-[[1-(hydroxymethyl)cyclobutyl]amino]-2-nitrobenzonitrile (CID 104844166) is 5-[[1-(hydroxymethyl)cyclobutyl]amino]-2-nitrobenzonitrile.
What is the SMILES notation for 5-[[1-(hydroxymethyl)cyclobutyl]amino]-2-nitrobenzonitrile?
The canonical SMILES for 5-[[1-(hydroxymethyl)cyclobutyl]amino]-2-nitrobenzonitrile is N#Cc1cc(NC2(CO)CCC2)ccc1[N+](=O)[O-].
What is the InChIKey of 5-[[1-(hydroxymethyl)cyclobutyl]amino]-2-nitrobenzonitrile?
The InChIKey is PKLURQRQFFJVLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O3/c13-7-9-6-10(2-3-11(9)15(17)18)14-12(8-16)4-1-5-12/h2-3,6,14,16H,1,4-5,8H2.
What are the key properties of 5-[[1-(hydroxymethyl)cyclobutyl]amino]-2-nitrobenzonitrile?
5-[[1-(hydroxymethyl)cyclobutyl]amino]-2-nitrobenzonitrile has a molecular weight of 247.25 g/mol, XLogP of 1.79, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[1-(hydroxymethyl)cyclobutyl]amino]-2-nitrobenzonitrile is sourced from PubChem (CID 104844166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).