2-amino-4,4-dibutoxy-6-(3-nitrophenyl)-3-azabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile

C21H25N5O4 — CID 3369670

IUPAC2-amino-4,4-dibutoxy-6-(3-nitrophenyl)-3-azabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile
SMILESCCCCOC1(OCCCC)N=C(N)C2(C#N)C(c3cccc([N+](=O)[O-])c3)C12C#N
InChIInChI=1S/C21H25N5O4/c1-3-5-10-29-21(30-11-6-4-2)20(14-23)17(19(20,13-22)18(24)25-21)15-8-7-9-16(12-15)26(27)28/h7-9,12,17H,3-6,10-11H2,1-2H3,(H2,24,25)
InChIKeyRLRXGRWLIGQUJN-UHFFFAOYSA-N
MW411.46 g/mol
LogP3.37
Rot. Bonds10

About 2-amino-4,4-dibutoxy-6-(3-nitrophenyl)-3-azabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile

2-amino-4,4-dibutoxy-6-(3-nitrophenyl)-3-azabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile (PubChem CID 3369670) has the molecular formula C21H25N5O4 and a molecular weight of 411.46 g/mol. Its IUPAC name is 2-amino-4,4-dibutoxy-6-(3-nitrophenyl)-3-azabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile.

Molecular Properties

Compound Name2-amino-4,4-dibutoxy-6-(3-nitrophenyl)-3-azabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile
PubChem CID3369670
Molecular FormulaC21H25N5O4
Molecular Weight411.46 g/mol
Exact Mass411.19
IUPAC Name2-amino-4,4-dibutoxy-6-(3-nitrophenyl)-3-azabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile
SMILESCCCCOC1(OCCCC)N=C(N)C2(C#N)C(c3cccc([N+](=O)[O-])c3)C12C#N
InChIInChI=1S/C21H25N5O4/c1-3-5-10-29-21(30-11-6-4-2)20(14-23)17(19(20,13-22)18(24)25-21)15-8-7-9-16(12-15)26(27)28/h7-9,12,17H,3-6,10-11H2,1-2H3,(H2,24,25)
InChIKeyRLRXGRWLIGQUJN-UHFFFAOYSA-N
XLogP3.37
TPSA147.56 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.46
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(1S,5R,6R)-2-amino-4,4-dimethoxy-6-(3-methylphenyl)-3-azabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile
CID 7127467
(1S,5S,6R)-2-amino-6-(3-chlorophenyl)-4,4-dimethoxy-3-azabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile
CID 98065762
2-amino-6-(2-chloro-5-nitrophenyl)-4,4-bis(propylsulfanyl)-3-azabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile
CID 3381963
2-amino-4,4-bis(butylsulfanyl)-6-(3-phenoxyphenyl)-3-azabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile
CID 3365144
2-amino-6-(2,4-dimethylphenyl)-4,4-diethoxy-3-azabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile
CID 3374690
2-amino-4,4-diethoxy-6-(2-fluorophenyl)-3-azabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile
CID 3357251
diethyl (1S,2S,3S)-4-methyl-2-(3-nitrophenyl)-6-oxocyclohex-4-ene-1,3-dicarboxylate
CID 1308087
butyl (2R,6S)-4-bromo-2-(3-nitrophenyl)-5-trimethylsilyl-3,6-dihydro-2H-pyran-6-carboxylate
CID 101463713
methyl 5-[(2-butoxy-2-oxoethyl)carbamoyl]-2,6-dimethyl-4-(3-nitrophenyl)-3,4-dihydropyridine-3-carboxylate
CID 57303926
butyl 6-methyl-4-(3-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 3091111
(1S,5R,6S)-2-amino-6-(2-ethoxyphenyl)-4,4-dimethoxy-3-azabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile
CID 7045565
ethyl (1R,2R,3S)-2-benzoyl-1-cyano-3-(3-nitrophenyl)cyclopropane-1-carboxylate
CID 45113585

Frequently Asked Questions

What is the IUPAC name of 2-amino-4,4-dibutoxy-6-(3-nitrophenyl)-3-azabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile?
The IUPAC name of 2-amino-4,4-dibutoxy-6-(3-nitrophenyl)-3-azabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile (CID 3369670) is 2-amino-4,4-dibutoxy-6-(3-nitrophenyl)-3-azabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile.
What is the SMILES notation for 2-amino-4,4-dibutoxy-6-(3-nitrophenyl)-3-azabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile?
The canonical SMILES for 2-amino-4,4-dibutoxy-6-(3-nitrophenyl)-3-azabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile is CCCCOC1(OCCCC)N=C(N)C2(C#N)C(c3cccc([N+](=O)[O-])c3)C12C#N.
What is the InChIKey of 2-amino-4,4-dibutoxy-6-(3-nitrophenyl)-3-azabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile?
The InChIKey is RLRXGRWLIGQUJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N5O4/c1-3-5-10-29-21(30-11-6-4-2)20(14-23)17(19(20,13-22)18(24)25-21)15-8-7-9-16(12-15)26(27)28/h7-9,12,17H,3-6,10-11H2,1-2H3,(H2,24,25).
What are the key properties of 2-amino-4,4-dibutoxy-6-(3-nitrophenyl)-3-azabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile?
2-amino-4,4-dibutoxy-6-(3-nitrophenyl)-3-azabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile has a molecular weight of 411.46 g/mol, XLogP of 3.37, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4,4-dibutoxy-6-(3-nitrophenyl)-3-azabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile is sourced from PubChem (CID 3369670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).