2-[(1-aminocyclobutyl)methylamino]-3-nitropyridine-4-carbonitrile

C11H13N5O2 — CID 103354068

IUPAC2-[(1-aminocyclobutyl)methylamino]-3-nitropyridine-4-carbonitrile
SMILESN#Cc1ccnc(NCC2(N)CCC2)c1[N+](=O)[O-]
InChIInChI=1S/C11H13N5O2/c12-6-8-2-5-14-10(9(8)16(17)18)15-7-11(13)3-1-4-11/h2,5H,1,3-4,7,13H2,(H,14,15)
InChIKeyFOVIJWAVOPMPPF-UHFFFAOYSA-N
MW247.26 g/mol
LogP1.15
Rot. Bonds4

About 2-[(1-aminocyclobutyl)methylamino]-3-nitropyridine-4-carbonitrile

2-[(1-aminocyclobutyl)methylamino]-3-nitropyridine-4-carbonitrile (PubChem CID 103354068) has the molecular formula C11H13N5O2 and a molecular weight of 247.26 g/mol. Its IUPAC name is 2-[(1-aminocyclobutyl)methylamino]-3-nitropyridine-4-carbonitrile.

Molecular Properties

Compound Name2-[(1-aminocyclobutyl)methylamino]-3-nitropyridine-4-carbonitrile
PubChem CID103354068
Molecular FormulaC11H13N5O2
Molecular Weight247.26 g/mol
Exact Mass247.11
IUPAC Name2-[(1-aminocyclobutyl)methylamino]-3-nitropyridine-4-carbonitrile
SMILESN#Cc1ccnc(NCC2(N)CCC2)c1[N+](=O)[O-]
InChIInChI=1S/C11H13N5O2/c12-6-8-2-5-14-10(9(8)16(17)18)15-7-11(13)3-1-4-11/h2,5H,1,3-4,7,13H2,(H,14,15)
InChIKeyFOVIJWAVOPMPPF-UHFFFAOYSA-N
XLogP1.15
TPSA117.87 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.26
LogP ≤ 51.15
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

2-[(1-ethylcyclobutyl)methylamino]-3-nitropyridine-4-carbonitrile
CID 103764880
2-(cyclopropylmethylamino)-3-nitropyridine-4-carbonitrile
CID 80718010
2-[(1-aminocyclopentyl)methoxy]-3-nitropyridine-4-carbonitrile
CID 82812938
3-[(4-cyano-3-nitro-2-pyridinyl)amino]-2-hydroxypropanamide
CID 106170893
2-[(2-methoxy-2-methylpropyl)amino]-3-nitropyridine-4-carbonitrile
CID 113257425
1-[[(4-methyl-3-nitro-2-pyridinyl)amino]methyl]cyclobutan-1-ol
CID 115629511
3-nitro-2-[(3-oxo-3-pyrrolidin-1-ylpropyl)amino]pyridine-4-carbonitrile
CID 115696994
2-[(2,2-difluoro-3-hydroxypropyl)amino]-3-nitropyridine-4-carbonitrile
CID 104858403
2-(cyclobutylamino)-3-nitropyridine-4-carbonitrile
CID 80712109
2-[(3-methyl-2-propan-2-ylbutyl)amino]-3-nitropyridine-4-carbonitrile
CID 102914019
3-nitro-2-(pent-4-ynylamino)pyridine-4-carbonitrile
CID 113257427
2-[[3-(dimethylamino)-2,2-dimethylpropyl]amino]-3-nitropyridine-4-carbonitrile
CID 80718459

Frequently Asked Questions

What is the IUPAC name of 2-[(1-aminocyclobutyl)methylamino]-3-nitropyridine-4-carbonitrile?
The IUPAC name of 2-[(1-aminocyclobutyl)methylamino]-3-nitropyridine-4-carbonitrile (CID 103354068) is 2-[(1-aminocyclobutyl)methylamino]-3-nitropyridine-4-carbonitrile.
What is the SMILES notation for 2-[(1-aminocyclobutyl)methylamino]-3-nitropyridine-4-carbonitrile?
The canonical SMILES for 2-[(1-aminocyclobutyl)methylamino]-3-nitropyridine-4-carbonitrile is N#Cc1ccnc(NCC2(N)CCC2)c1[N+](=O)[O-].
What is the InChIKey of 2-[(1-aminocyclobutyl)methylamino]-3-nitropyridine-4-carbonitrile?
The InChIKey is FOVIJWAVOPMPPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N5O2/c12-6-8-2-5-14-10(9(8)16(17)18)15-7-11(13)3-1-4-11/h2,5H,1,3-4,7,13H2,(H,14,15).
What are the key properties of 2-[(1-aminocyclobutyl)methylamino]-3-nitropyridine-4-carbonitrile?
2-[(1-aminocyclobutyl)methylamino]-3-nitropyridine-4-carbonitrile has a molecular weight of 247.26 g/mol, XLogP of 1.15, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-aminocyclobutyl)methylamino]-3-nitropyridine-4-carbonitrile is sourced from PubChem (CID 103354068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).