dicyclohexylazanium;(E)-3-(4-nitrophenyl)prop-2-enoate

C21H30N2O4 — CID 139195253

IUPACdicyclohexylazanium;(E)-3-(4-nitrophenyl)prop-2-enoate
SMILESC1CCC([NH2+]C2CCCCC2)CC1.O=C([O-])/C=C/c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C12H23N.C9H7NO4/c1-3-7-11(8-4-1)13-12-9-5-2-6-10-12;11-9(12)6-3-7-1-4-8(5-2-7)10(13)14/h11-13H,1-10H2;1-6H,(H,11,12)/b;6-3+
InChIKeyRMJYIXLOKMPOIO-GNRCENTLSA-N
MW374.48 g/mol
LogP2.57
Rot. Bonds5

About dicyclohexylazanium;(E)-3-(4-nitrophenyl)prop-2-enoate

dicyclohexylazanium;(E)-3-(4-nitrophenyl)prop-2-enoate (PubChem CID 139195253) has the molecular formula C21H30N2O4 and a molecular weight of 374.48 g/mol. Its IUPAC name is dicyclohexylazanium;(E)-3-(4-nitrophenyl)prop-2-enoate.

Molecular Properties

Compound Namedicyclohexylazanium;(E)-3-(4-nitrophenyl)prop-2-enoate
PubChem CID139195253
Molecular FormulaC21H30N2O4
Molecular Weight374.48 g/mol
Exact Mass374.22
IUPAC Namedicyclohexylazanium;(E)-3-(4-nitrophenyl)prop-2-enoate
SMILESC1CCC([NH2+]C2CCCCC2)CC1.O=C([O-])/C=C/c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C12H23N.C9H7NO4/c1-3-7-11(8-4-1)13-12-9-5-2-6-10-12;11-9(12)6-3-7-1-4-8(5-2-7)10(13)14/h11-13H,1-10H2;1-6H,(H,11,12)/b;6-3+
InChIKeyRMJYIXLOKMPOIO-GNRCENTLSA-N
XLogP2.57
TPSA99.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.48
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', '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

N-cycloheptyl-3-(4-nitrophenyl)prop-2-enamide
CID 3655880
N-(2-hydroxycyclohexyl)-3-(4-nitrophenyl)prop-2-enamide
CID 76941521
ethane;(E)-3-(4-nitrophenyl)prop-2-enoyl chloride
CID 145020491
(Z)-4-(4-nitrophenyl)but-3-en-2-one
CID 11769342
4-(4-nitrophenyl)-2-oxobut-3-enoic acid
CID 71363247
(E)-3-(4-nitrophenyl)prop-2-enoic acid;piperazine
CID 54606193
(E)-N-(2-cyclopentylsulfanylethyl)-3-(4-nitrophenyl)prop-2-enamide
CID 94101564
3-(4-nitrophenyl)-1-[4-[3-(4-nitrophenyl)prop-2-enoyl]-1,4-diazepan-1-yl]prop-2-en-1-one
CID 3609478
N-[4-(cyclohexylsulfamoyl)phenyl]-N-methyl-3-(4-nitrophenyl)prop-2-enamide
CID 54338538
(E)-N-[4-(cycloheptylsulfamoyl)phenyl]-N-methyl-3-(4-nitrophenyl)prop-2-enamide
CID 15049733
(E)-3-(4-nitrophenyl)prop-2-enoyl cyanide
CID 20510489
1-(3-hydroxypiperidin-1-yl)-3-(4-nitrophenyl)prop-2-en-1-one
CID 74873981

Frequently Asked Questions

What is the IUPAC name of dicyclohexylazanium;(E)-3-(4-nitrophenyl)prop-2-enoate?
The IUPAC name of dicyclohexylazanium;(E)-3-(4-nitrophenyl)prop-2-enoate (CID 139195253) is dicyclohexylazanium;(E)-3-(4-nitrophenyl)prop-2-enoate.
What is the SMILES notation for dicyclohexylazanium;(E)-3-(4-nitrophenyl)prop-2-enoate?
The canonical SMILES for dicyclohexylazanium;(E)-3-(4-nitrophenyl)prop-2-enoate is C1CCC([NH2+]C2CCCCC2)CC1.O=C([O-])/C=C/c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of dicyclohexylazanium;(E)-3-(4-nitrophenyl)prop-2-enoate?
The InChIKey is RMJYIXLOKMPOIO-GNRCENTLSA-N. The full InChI is InChI=1S/C12H23N.C9H7NO4/c1-3-7-11(8-4-1)13-12-9-5-2-6-10-12;11-9(12)6-3-7-1-4-8(5-2-7)10(13)14/h11-13H,1-10H2;1-6H,(H,11,12)/b;6-3+.
What are the key properties of dicyclohexylazanium;(E)-3-(4-nitrophenyl)prop-2-enoate?
dicyclohexylazanium;(E)-3-(4-nitrophenyl)prop-2-enoate has a molecular weight of 374.48 g/mol, XLogP of 2.57, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dicyclohexylazanium;(E)-3-(4-nitrophenyl)prop-2-enoate is sourced from PubChem (CID 139195253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).