guanidine;(4-nitrophenyl) benzoate

C14H14N4O4 — CID 68771606

IUPACguanidine;(4-nitrophenyl) benzoate
SMILESO=C(Oc1ccc([N+](=O)[O-])cc1)c1ccccc1.[H]N=C(N)N
InChIInChI=1S/C13H9NO4.CH5N3/c15-13(10-4-2-1-3-5-10)18-12-8-6-11(7-9-12)14(16)17;2-1(3)4/h1-9H;(H5,2,3,4)
InChIKeyPHFFDLXUBCCSAP-UHFFFAOYSA-N
MW302.29 g/mol
LogP1.65
Rot. Bonds3

About guanidine;(4-nitrophenyl) benzoate

guanidine;(4-nitrophenyl) benzoate (PubChem CID 68771606) has the molecular formula C14H14N4O4 and a molecular weight of 302.29 g/mol. Its IUPAC name is guanidine;(4-nitrophenyl) benzoate.

Molecular Properties

Compound Nameguanidine;(4-nitrophenyl) benzoate
PubChem CID68771606
Molecular FormulaC14H14N4O4
Molecular Weight302.29 g/mol
Exact Mass302.10
IUPAC Nameguanidine;(4-nitrophenyl) benzoate
SMILESO=C(Oc1ccc([N+](=O)[O-])cc1)c1ccccc1.[H]N=C(N)N
InChIInChI=1S/C13H9NO4.CH5N3/c15-13(10-4-2-1-3-5-10)18-12-8-6-11(7-9-12)14(16)17;2-1(3)4/h1-9H;(H5,2,3,4)
InChIKeyPHFFDLXUBCCSAP-UHFFFAOYSA-N
XLogP1.65
TPSA145.33 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.29
LogP ≤ 51.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

(4-benzoylphenyl) 4-nitrobenzoate
CID 2678928
[4-[(4-nitrophenoxy)carbonyloxymethyl]phenyl] benzoate
CID 155140389
(4-nitrophenyl) 4-phenylbenzoate
CID 788881
(4-nitrophenyl) 3-(2-phenoxyethoxy)benzoate
CID 23012126
(4-nitrophenyl) 4-ethoxycarbonyloxybenzoate
CID 139788596
[4-[(Z)-2-cyano-3-oxo-3-phenylprop-1-enyl]phenyl] 4-nitrobenzoate
CID 7269119
[4-(2-phenoxyethoxycarbonyl)phenyl] 3-nitrobenzoate
CID 17151457
[4-[methyl(phenyl)sulfamoyl]phenyl] 4-nitrobenzoate
CID 139645113
[4-[2-(4-chlorobenzoyl)oxyacetyl]phenyl] 4-nitrobenzoate
CID 19645392
3-phenylpropyl 3-(4-nitrobenzoyl)oxybenzoate
CID 17161389
[2-[4-(4-nitrobenzoyl)oxyphenyl]-2-oxoethyl] 2-methoxybenzoate
CID 19645428
ethane;(4-nitrophenyl) 4-phenylsulfinamoylbenzoate
CID 143832405

Frequently Asked Questions

What is the IUPAC name of guanidine;(4-nitrophenyl) benzoate?
The IUPAC name of guanidine;(4-nitrophenyl) benzoate (CID 68771606) is guanidine;(4-nitrophenyl) benzoate.
What is the SMILES notation for guanidine;(4-nitrophenyl) benzoate?
The canonical SMILES for guanidine;(4-nitrophenyl) benzoate is O=C(Oc1ccc([N+](=O)[O-])cc1)c1ccccc1.[H]N=C(N)N.
What is the InChIKey of guanidine;(4-nitrophenyl) benzoate?
The InChIKey is PHFFDLXUBCCSAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9NO4.CH5N3/c15-13(10-4-2-1-3-5-10)18-12-8-6-11(7-9-12)14(16)17;2-1(3)4/h1-9H;(H5,2,3,4).
What are the key properties of guanidine;(4-nitrophenyl) benzoate?
guanidine;(4-nitrophenyl) benzoate has a molecular weight of 302.29 g/mol, XLogP of 1.65, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for guanidine;(4-nitrophenyl) benzoate is sourced from PubChem (CID 68771606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).