4-aminobenzoate;2,3,4,6,7,8,9,10-octahydro-1H-pyrimido[1,2-a]azepin-5-ium

C16H23N3O2 — CID 139087982

IUPAC4-aminobenzoate;2,3,4,6,7,8,9,10-octahydro-1H-pyrimido[1,2-a]azepin-5-ium
SMILESC1CCC2=[N+](CC1)CCCN2.Nc1ccc(C(=O)[O-])cc1
InChIInChI=1S/C9H16N2.C7H7NO2/c1-2-5-9-10-6-4-8-11(9)7-3-1;8-6-3-1-5(2-4-6)7(9)10/h1-8H2;1-4H,8H2,(H,9,10)
InChIKeyGIBHANGRFLCERI-UHFFFAOYSA-N
MW289.38 g/mol
LogP0.60
Rot. Bonds1

About 4-aminobenzoate;2,3,4,6,7,8,9,10-octahydro-1H-pyrimido[1,2-a]azepin-5-ium

4-aminobenzoate;2,3,4,6,7,8,9,10-octahydro-1H-pyrimido[1,2-a]azepin-5-ium (PubChem CID 139087982) has the molecular formula C16H23N3O2 and a molecular weight of 289.38 g/mol. Its IUPAC name is 4-aminobenzoate;2,3,4,6,7,8,9,10-octahydro-1H-pyrimido[1,2-a]azepin-5-ium.

Molecular Properties

Compound Name4-aminobenzoate;2,3,4,6,7,8,9,10-octahydro-1H-pyrimido[1,2-a]azepin-5-ium
PubChem CID139087982
Molecular FormulaC16H23N3O2
Molecular Weight289.38 g/mol
Exact Mass289.18
IUPAC Name4-aminobenzoate;2,3,4,6,7,8,9,10-octahydro-1H-pyrimido[1,2-a]azepin-5-ium
SMILESC1CCC2=[N+](CC1)CCCN2.Nc1ccc(C(=O)[O-])cc1
InChIInChI=1S/C9H16N2.C7H7NO2/c1-2-5-9-10-6-4-8-11(9)7-3-1;8-6-3-1-5(2-4-6)7(9)10/h1-8H2;1-4H,8H2,(H,9,10)
InChIKeyGIBHANGRFLCERI-UHFFFAOYSA-N
XLogP0.60
TPSA81.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.38
LogP ≤ 50.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-aminobenzoate;2,3,4,6,7,8,9,10-octahydro-1H-pyrimido[1,2-a]azepin-5-ium?
The IUPAC name of 4-aminobenzoate;2,3,4,6,7,8,9,10-octahydro-1H-pyrimido[1,2-a]azepin-5-ium (CID 139087982) is 4-aminobenzoate;2,3,4,6,7,8,9,10-octahydro-1H-pyrimido[1,2-a]azepin-5-ium.
What is the SMILES notation for 4-aminobenzoate;2,3,4,6,7,8,9,10-octahydro-1H-pyrimido[1,2-a]azepin-5-ium?
The canonical SMILES for 4-aminobenzoate;2,3,4,6,7,8,9,10-octahydro-1H-pyrimido[1,2-a]azepin-5-ium is C1CCC2=[N+](CC1)CCCN2.Nc1ccc(C(=O)[O-])cc1.
What is the InChIKey of 4-aminobenzoate;2,3,4,6,7,8,9,10-octahydro-1H-pyrimido[1,2-a]azepin-5-ium?
The InChIKey is GIBHANGRFLCERI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N2.C7H7NO2/c1-2-5-9-10-6-4-8-11(9)7-3-1;8-6-3-1-5(2-4-6)7(9)10/h1-8H2;1-4H,8H2,(H,9,10).
What are the key properties of 4-aminobenzoate;2,3,4,6,7,8,9,10-octahydro-1H-pyrimido[1,2-a]azepin-5-ium?
4-aminobenzoate;2,3,4,6,7,8,9,10-octahydro-1H-pyrimido[1,2-a]azepin-5-ium has a molecular weight of 289.38 g/mol, XLogP of 0.60, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-aminobenzoate;2,3,4,6,7,8,9,10-octahydro-1H-pyrimido[1,2-a]azepin-5-ium is sourced from PubChem (CID 139087982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).