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

C14H15N3O2 — CID 104844189

IUPAC5-[(1-cyclopropylcyclopropyl)methylamino]-2-nitrobenzonitrile
SMILESN#Cc1cc(NCC2(C3CC3)CC2)ccc1[N+](=O)[O-]
InChIInChI=1S/C14H15N3O2/c15-8-10-7-12(3-4-13(10)17(18)19)16-9-14(5-6-14)11-1-2-11/h3-4,7,11,16H,1-2,5-6,9H2
InChIKeySKXSVECTIBEBKA-UHFFFAOYSA-N
MW257.29 g/mol
LogP3.07
Rot. Bonds5

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

5-[(1-cyclopropylcyclopropyl)methylamino]-2-nitrobenzonitrile (PubChem CID 104844189) has the molecular formula C14H15N3O2 and a molecular weight of 257.29 g/mol. Its IUPAC name is 5-[(1-cyclopropylcyclopropyl)methylamino]-2-nitrobenzonitrile.

Molecular Properties

Compound Name5-[(1-cyclopropylcyclopropyl)methylamino]-2-nitrobenzonitrile
PubChem CID104844189
Molecular FormulaC14H15N3O2
Molecular Weight257.29 g/mol
Exact Mass257.12
IUPAC Name5-[(1-cyclopropylcyclopropyl)methylamino]-2-nitrobenzonitrile
SMILESN#Cc1cc(NCC2(C3CC3)CC2)ccc1[N+](=O)[O-]
InChIInChI=1S/C14H15N3O2/c15-8-10-7-12(3-4-13(10)17(18)19)16-9-14(5-6-14)11-1-2-11/h3-4,7,11,16H,1-2,5-6,9H2
InChIKeySKXSVECTIBEBKA-UHFFFAOYSA-N
XLogP3.07
TPSA78.96 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.29
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-aminocyclobutyl)methylamino]-2-nitrobenzonitrile
CID 103354149
1-[(3-cyano-4-nitroanilino)methyl]cyclopropane-1-carboxylic acid
CID 115499973
5-[[(2R)-1,4-diazabicyclo[2.2.2]octan-2-yl]methylamino]-2-nitrobenzonitrile
CID 97309137
2-nitro-5-(thian-4-ylmethylamino)benzonitrile
CID 104843805
5-[(1-methylpyrrolidin-3-yl)methylamino]-2-nitrobenzonitrile
CID 115500167
5-[2-(4-methylpiperidin-1-yl)ethylamino]-2-nitrobenzonitrile
CID 115349362
2-nitro-5-(thiolan-3-ylmethylamino)benzonitrile
CID 107296227
5-[(2-methylcyclopentyl)methylamino]-2-nitrobenzonitrile
CID 107418668
5-[(2-amino-2-methylpropyl)amino]-2-nitrobenzonitrile
CID 113324223
2-nitro-5-[2-(oxolan-3-yl)ethylamino]benzonitrile
CID 104844378
5-[[2-cyclopropyl-2-(dimethylamino)ethyl]amino]-2-nitrobenzonitrile
CID 75523663
5-[(1-ethylpyrrolidin-3-yl)methylamino]-2-nitrobenzonitrile
CID 115500165

Frequently Asked Questions

What is the IUPAC name of 5-[(1-cyclopropylcyclopropyl)methylamino]-2-nitrobenzonitrile?
The IUPAC name of 5-[(1-cyclopropylcyclopropyl)methylamino]-2-nitrobenzonitrile (CID 104844189) is 5-[(1-cyclopropylcyclopropyl)methylamino]-2-nitrobenzonitrile.
What is the SMILES notation for 5-[(1-cyclopropylcyclopropyl)methylamino]-2-nitrobenzonitrile?
The canonical SMILES for 5-[(1-cyclopropylcyclopropyl)methylamino]-2-nitrobenzonitrile is N#Cc1cc(NCC2(C3CC3)CC2)ccc1[N+](=O)[O-].
What is the InChIKey of 5-[(1-cyclopropylcyclopropyl)methylamino]-2-nitrobenzonitrile?
The InChIKey is SKXSVECTIBEBKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3O2/c15-8-10-7-12(3-4-13(10)17(18)19)16-9-14(5-6-14)11-1-2-11/h3-4,7,11,16H,1-2,5-6,9H2.
What are the key properties of 5-[(1-cyclopropylcyclopropyl)methylamino]-2-nitrobenzonitrile?
5-[(1-cyclopropylcyclopropyl)methylamino]-2-nitrobenzonitrile has a molecular weight of 257.29 g/mol, XLogP of 3.07, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1-cyclopropylcyclopropyl)methylamino]-2-nitrobenzonitrile is sourced from PubChem (CID 104844189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).