5-[(1-aminocyclobutyl)methylamino]-2-nitrobenzonitrile

C12H14N4O2 — CID 103354149

IUPAC5-[(1-aminocyclobutyl)methylamino]-2-nitrobenzonitrile
SMILESN#Cc1cc(NCC2(N)CCC2)ccc1[N+](=O)[O-]
InChIInChI=1S/C12H14N4O2/c13-7-9-6-10(2-3-11(9)16(17)18)15-8-12(14)4-1-5-12/h2-3,6,15H,1,4-5,8,14H2
InChIKeyOXJMTZKUYYMOMF-UHFFFAOYSA-N
MW246.27 g/mol
LogP1.76
Rot. Bonds4

About 5-[(1-aminocyclobutyl)methylamino]-2-nitrobenzonitrile

5-[(1-aminocyclobutyl)methylamino]-2-nitrobenzonitrile (PubChem CID 103354149) has the molecular formula C12H14N4O2 and a molecular weight of 246.27 g/mol. Its IUPAC name is 5-[(1-aminocyclobutyl)methylamino]-2-nitrobenzonitrile.

Molecular Properties

Compound Name5-[(1-aminocyclobutyl)methylamino]-2-nitrobenzonitrile
PubChem CID103354149
Molecular FormulaC12H14N4O2
Molecular Weight246.27 g/mol
Exact Mass246.11
IUPAC Name5-[(1-aminocyclobutyl)methylamino]-2-nitrobenzonitrile
SMILESN#Cc1cc(NCC2(N)CCC2)ccc1[N+](=O)[O-]
InChIInChI=1S/C12H14N4O2/c13-7-9-6-10(2-3-11(9)16(17)18)15-8-12(14)4-1-5-12/h2-3,6,15H,1,4-5,8,14H2
InChIKeyOXJMTZKUYYMOMF-UHFFFAOYSA-N
XLogP1.76
TPSA104.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.27
LogP ≤ 51.76
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

5-[(1-cyclopropylcyclopropyl)methylamino]-2-nitrobenzonitrile
CID 104844189
1-[(3-cyano-4-nitroanilino)methyl]cyclopropane-1-carboxylic acid
CID 115499973
5-[(2-amino-2-methylpropyl)amino]-2-nitrobenzonitrile
CID 113324223
5-[[1-(hydroxymethyl)cyclobutyl]amino]-2-nitrobenzonitrile
CID 104844166
5-[[(E)-4-aminobut-2-enyl]amino]-2-nitrobenzonitrile
CID 113414915
2-nitro-5-(2-pyrrolidin-1-ylpropylamino)benzonitrile
CID 115500440
2-nitro-5-(thian-4-ylmethylamino)benzonitrile
CID 104843805
2-[(1-aminocyclobutyl)methylamino]-3-nitropyridine-4-carbonitrile
CID 103354068
2-nitro-5-(pent-4-ynylamino)benzonitrile
CID 104843972
5-[[(2R)-1,4-diazabicyclo[2.2.2]octan-2-yl]methylamino]-2-nitrobenzonitrile
CID 97309137
5-(2-morpholin-4-ylethylamino)-2-nitrobenzonitrile
CID 115348699
5-[(2-methylcyclopentyl)methylamino]-2-nitrobenzonitrile
CID 107418668

Frequently Asked Questions

What is the IUPAC name of 5-[(1-aminocyclobutyl)methylamino]-2-nitrobenzonitrile?
The IUPAC name of 5-[(1-aminocyclobutyl)methylamino]-2-nitrobenzonitrile (CID 103354149) is 5-[(1-aminocyclobutyl)methylamino]-2-nitrobenzonitrile.
What is the SMILES notation for 5-[(1-aminocyclobutyl)methylamino]-2-nitrobenzonitrile?
The canonical SMILES for 5-[(1-aminocyclobutyl)methylamino]-2-nitrobenzonitrile is N#Cc1cc(NCC2(N)CCC2)ccc1[N+](=O)[O-].
What is the InChIKey of 5-[(1-aminocyclobutyl)methylamino]-2-nitrobenzonitrile?
The InChIKey is OXJMTZKUYYMOMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N4O2/c13-7-9-6-10(2-3-11(9)16(17)18)15-8-12(14)4-1-5-12/h2-3,6,15H,1,4-5,8,14H2.
What are the key properties of 5-[(1-aminocyclobutyl)methylamino]-2-nitrobenzonitrile?
5-[(1-aminocyclobutyl)methylamino]-2-nitrobenzonitrile has a molecular weight of 246.27 g/mol, XLogP of 1.76, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1-aminocyclobutyl)methylamino]-2-nitrobenzonitrile is sourced from PubChem (CID 103354149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).