4-[(3-ethoxy-2,2-dimethylcyclobutyl)amino]-3-nitrobenzonitrile

C15H19N3O3 — CID 78997053

IUPAC4-[(3-ethoxy-2,2-dimethylcyclobutyl)amino]-3-nitrobenzonitrile
SMILESCCOC1CC(Nc2ccc(C#N)cc2[N+](=O)[O-])C1(C)C
InChIInChI=1S/C15H19N3O3/c1-4-21-14-8-13(15(14,2)3)17-11-6-5-10(9-16)7-12(11)18(19)20/h5-7,13-14,17H,4,8H2,1-3H3
InChIKeyOZBNXNFPHBNTNY-UHFFFAOYSA-N
MW289.34 g/mol
LogP3.08
Rot. Bonds5

About 4-[(3-ethoxy-2,2-dimethylcyclobutyl)amino]-3-nitrobenzonitrile

4-[(3-ethoxy-2,2-dimethylcyclobutyl)amino]-3-nitrobenzonitrile (PubChem CID 78997053) has the molecular formula C15H19N3O3 and a molecular weight of 289.34 g/mol. Its IUPAC name is 4-[(3-ethoxy-2,2-dimethylcyclobutyl)amino]-3-nitrobenzonitrile.

Molecular Properties

Compound Name4-[(3-ethoxy-2,2-dimethylcyclobutyl)amino]-3-nitrobenzonitrile
PubChem CID78997053
Molecular FormulaC15H19N3O3
Molecular Weight289.34 g/mol
Exact Mass289.14
IUPAC Name4-[(3-ethoxy-2,2-dimethylcyclobutyl)amino]-3-nitrobenzonitrile
SMILESCCOC1CC(Nc2ccc(C#N)cc2[N+](=O)[O-])C1(C)C
InChIInChI=1S/C15H19N3O3/c1-4-21-14-8-13(15(14,2)3)17-11-6-5-10(9-16)7-12(11)18(19)20/h5-7,13-14,17H,4,8H2,1-3H3
InChIKeyOZBNXNFPHBNTNY-UHFFFAOYSA-N
XLogP3.08
TPSA88.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.34
LogP ≤ 53.08
H-Bond Donors ≤ 51
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

N-(3-ethoxy-2,2-dimethylcyclobutyl)-4-methyl-2-nitroaniline
CID 64851524
N-(3-ethoxy-2,2-dimethylcyclobutyl)-2-methyl-4-nitroaniline
CID 64851910
4-[(2-amino-4-ethoxycyclobutyl)amino]-3-nitrobenzonitrile
CID 66195148
4-bromo-N-(3-ethoxy-2-ethyl-2-methylcyclobutyl)-2-nitroaniline
CID 65168016
4-[(4-ethylcyclohexyl)methylamino]-3-nitrobenzonitrile
CID 63540842
4-[(3-ethoxyspiro[3.3]heptan-1-yl)amino]-3-nitrophenol
CID 65294274
4-(cyclopropylamino)-3-nitrobenzonitrile
CID 5215354
4-[(3,5-dimethylcyclohexyl)amino]-3-nitrobenzonitrile
CID 64723564
3-nitro-4-[(3,3,5-trimethylcyclohexyl)amino]benzonitrile
CID 78965082
3-nitro-4-(thian-4-ylmethylamino)benzonitrile
CID 115625273
4-[(2,2-dimethyloxan-4-yl)amino]-3-nitrobenzonitrile
CID 78965421
4-[(1-methylpyrrolidin-3-yl)amino]-3-nitrobenzonitrile
CID 47370951

Frequently Asked Questions

What is the IUPAC name of 4-[(3-ethoxy-2,2-dimethylcyclobutyl)amino]-3-nitrobenzonitrile?
The IUPAC name of 4-[(3-ethoxy-2,2-dimethylcyclobutyl)amino]-3-nitrobenzonitrile (CID 78997053) is 4-[(3-ethoxy-2,2-dimethylcyclobutyl)amino]-3-nitrobenzonitrile.
What is the SMILES notation for 4-[(3-ethoxy-2,2-dimethylcyclobutyl)amino]-3-nitrobenzonitrile?
The canonical SMILES for 4-[(3-ethoxy-2,2-dimethylcyclobutyl)amino]-3-nitrobenzonitrile is CCOC1CC(Nc2ccc(C#N)cc2[N+](=O)[O-])C1(C)C.
What is the InChIKey of 4-[(3-ethoxy-2,2-dimethylcyclobutyl)amino]-3-nitrobenzonitrile?
The InChIKey is OZBNXNFPHBNTNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3O3/c1-4-21-14-8-13(15(14,2)3)17-11-6-5-10(9-16)7-12(11)18(19)20/h5-7,13-14,17H,4,8H2,1-3H3.
What are the key properties of 4-[(3-ethoxy-2,2-dimethylcyclobutyl)amino]-3-nitrobenzonitrile?
4-[(3-ethoxy-2,2-dimethylcyclobutyl)amino]-3-nitrobenzonitrile has a molecular weight of 289.34 g/mol, XLogP of 3.08, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-ethoxy-2,2-dimethylcyclobutyl)amino]-3-nitrobenzonitrile is sourced from PubChem (CID 78997053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).