cycloheptyl 4-amino-3-nitrosobenzoate

C14H18N2O3 — CID 142061654

IUPACcycloheptyl 4-amino-3-nitrosobenzoate
SMILESNc1ccc(C(=O)OC2CCCCCC2)cc1N=O
InChIInChI=1S/C14H18N2O3/c15-12-8-7-10(9-13(12)16-18)14(17)19-11-5-3-1-2-4-6-11/h7-9,11H,1-6,15H2
InChIKeyMJWIWIBAYUHROO-UHFFFAOYSA-N
MW262.31 g/mol
LogP3.55
Rot. Bonds3

About cycloheptyl 4-amino-3-nitrosobenzoate

cycloheptyl 4-amino-3-nitrosobenzoate (PubChem CID 142061654) has the molecular formula C14H18N2O3 and a molecular weight of 262.31 g/mol. Its IUPAC name is cycloheptyl 4-amino-3-nitrosobenzoate.

Molecular Properties

Compound Namecycloheptyl 4-amino-3-nitrosobenzoate
PubChem CID142061654
Molecular FormulaC14H18N2O3
Molecular Weight262.31 g/mol
Exact Mass262.13
IUPAC Namecycloheptyl 4-amino-3-nitrosobenzoate
SMILESNc1ccc(C(=O)OC2CCCCCC2)cc1N=O
InChIInChI=1S/C14H18N2O3/c15-12-8-7-10(9-13(12)16-18)14(17)19-11-5-3-1-2-4-6-11/h7-9,11H,1-6,15H2
InChIKeyMJWIWIBAYUHROO-UHFFFAOYSA-N
XLogP3.55
TPSA81.75 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.31
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

Propan-2-yl 4-aminobenzoate
CID 87470
Ethyl 3,4-Diaminobenzoate
CID 458855
Ethyl 4-acetamido-3-nitrobenzoate
CID 2826598
Benzoic acid, 4-amino-, pentyl ester
CID 25706
Hexyl 4-aminobenzoate
CID 1563370
Methyl 4-amino-3-nitrobenzoate
CID 3941008
Ethyl 3-nitro-4-(propylamino)benzoate
CID 16189275
3,5-Diamino-2-methylbenzoic acid
CID 135524
Methyl 3,4-dinitrobenzoate
CID 15723970
Propan-2-yl 2-(4-amino-3-nitrobenzoyl)benzoate
CID 2837295
Ethyl 3-nitro-4-(2-propanoylhydrazinyl)benzoate
CID 3143213
1-Methylpropyl 4-aminobenzoate
CID 15311269

Frequently Asked Questions

What is the IUPAC name of cycloheptyl 4-amino-3-nitrosobenzoate?
The IUPAC name of cycloheptyl 4-amino-3-nitrosobenzoate (CID 142061654) is cycloheptyl 4-amino-3-nitrosobenzoate.
What is the SMILES notation for cycloheptyl 4-amino-3-nitrosobenzoate?
The canonical SMILES for cycloheptyl 4-amino-3-nitrosobenzoate is Nc1ccc(C(=O)OC2CCCCCC2)cc1N=O.
What is the InChIKey of cycloheptyl 4-amino-3-nitrosobenzoate?
The InChIKey is MJWIWIBAYUHROO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O3/c15-12-8-7-10(9-13(12)16-18)14(17)19-11-5-3-1-2-4-6-11/h7-9,11H,1-6,15H2.
What are the key properties of cycloheptyl 4-amino-3-nitrosobenzoate?
cycloheptyl 4-amino-3-nitrosobenzoate has a molecular weight of 262.31 g/mol, XLogP of 3.55, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cycloheptyl 4-amino-3-nitrosobenzoate is sourced from PubChem (CID 142061654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).