3-[(1-methylcyclobutyl)amino]-4-nitrobenzonitrile

C12H13N3O2 — CID 113485627

IUPAC3-[(1-methylcyclobutyl)amino]-4-nitrobenzonitrile
SMILESCC1(Nc2cc(C#N)ccc2[N+](=O)[O-])CCC1
InChIInChI=1S/C12H13N3O2/c1-12(5-2-6-12)14-10-7-9(8-13)3-4-11(10)15(16)17/h3-4,7,14H,2,5-6H2,1H3
InChIKeyJPAWHEARMFIISW-UHFFFAOYSA-N
MW231.25 g/mol
LogP2.82
Rot. Bonds3

About 3-[(1-methylcyclobutyl)amino]-4-nitrobenzonitrile

3-[(1-methylcyclobutyl)amino]-4-nitrobenzonitrile (PubChem CID 113485627) has the molecular formula C12H13N3O2 and a molecular weight of 231.25 g/mol. Its IUPAC name is 3-[(1-methylcyclobutyl)amino]-4-nitrobenzonitrile.

Molecular Properties

Compound Name3-[(1-methylcyclobutyl)amino]-4-nitrobenzonitrile
PubChem CID113485627
Molecular FormulaC12H13N3O2
Molecular Weight231.25 g/mol
Exact Mass231.10
IUPAC Name3-[(1-methylcyclobutyl)amino]-4-nitrobenzonitrile
SMILESCC1(Nc2cc(C#N)ccc2[N+](=O)[O-])CCC1
InChIInChI=1S/C12H13N3O2/c1-12(5-2-6-12)14-10-7-9(8-13)3-4-11(10)15(16)17/h3-4,7,14H,2,5-6H2,1H3
InChIKeyJPAWHEARMFIISW-UHFFFAOYSA-N
XLogP2.82
TPSA78.96 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.25
LogP ≤ 52.82
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

4-[(1-methylcyclobutyl)amino]-3-nitrobenzonitrile
CID 115765446
3-[[1-(hydroxymethyl)-3-methylcyclohexyl]amino]-4-nitrobenzonitrile
CID 104713642
4-[(1-methylcyclobutyl)amino]-3-nitrobenzaldehyde
CID 113485606
4-nitro-3-(propylamino)benzonitrile
CID 115763494
3-(5-azaspiro[3.5]nonan-8-ylamino)-4-nitrobenzonitrile
CID 104713856
N-(5-methoxy-2-nitrophenyl)-4-methylpiperidin-4-amine
CID 114697146
3-[(2-amino-2-methylpropyl)amino]-4-nitrobenzonitrile
CID 104713971
4-chloro-N-(1-methylcyclopentyl)-2-nitroaniline
CID 61368894
3-[(1-hydroxy-4-methylcyclohexyl)methylamino]-4-nitrobenzonitrile
CID 104713732
4-[(1-methylcyclobutyl)amino]-3-nitrobenzoic acid
CID 113485552
4-bromo-N-(1-methylcyclohexyl)-2-nitroaniline
CID 55193171
3-[(1,1-dioxothian-3-yl)amino]-4-nitrobenzonitrile
CID 104713688

Frequently Asked Questions

What is the IUPAC name of 3-[(1-methylcyclobutyl)amino]-4-nitrobenzonitrile?
The IUPAC name of 3-[(1-methylcyclobutyl)amino]-4-nitrobenzonitrile (CID 113485627) is 3-[(1-methylcyclobutyl)amino]-4-nitrobenzonitrile.
What is the SMILES notation for 3-[(1-methylcyclobutyl)amino]-4-nitrobenzonitrile?
The canonical SMILES for 3-[(1-methylcyclobutyl)amino]-4-nitrobenzonitrile is CC1(Nc2cc(C#N)ccc2[N+](=O)[O-])CCC1.
What is the InChIKey of 3-[(1-methylcyclobutyl)amino]-4-nitrobenzonitrile?
The InChIKey is JPAWHEARMFIISW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O2/c1-12(5-2-6-12)14-10-7-9(8-13)3-4-11(10)15(16)17/h3-4,7,14H,2,5-6H2,1H3.
What are the key properties of 3-[(1-methylcyclobutyl)amino]-4-nitrobenzonitrile?
3-[(1-methylcyclobutyl)amino]-4-nitrobenzonitrile has a molecular weight of 231.25 g/mol, XLogP of 2.82, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1-methylcyclobutyl)amino]-4-nitrobenzonitrile is sourced from PubChem (CID 113485627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).