(2-ethylcyclohexyl) 2-amino-5-nitrobenzoate

C15H20N2O4 — CID 63540450

IUPAC(2-ethylcyclohexyl) 2-amino-5-nitrobenzoate
SMILESCCC1CCCCC1OC(=O)c1cc([N+](=O)[O-])ccc1N
InChIInChI=1S/C15H20N2O4/c1-2-10-5-3-4-6-14(10)21-15(18)12-9-11(17(19)20)7-8-13(12)16/h7-10,14H,2-6,16H2,1H3
InChIKeyDNXLJVXVSNFACT-UHFFFAOYSA-N
MW292.33 g/mol
LogP3.30
Rot. Bonds4

About (2-ethylcyclohexyl) 2-amino-5-nitrobenzoate

(2-ethylcyclohexyl) 2-amino-5-nitrobenzoate (PubChem CID 63540450) has the molecular formula C15H20N2O4 and a molecular weight of 292.33 g/mol. Its IUPAC name is (2-ethylcyclohexyl) 2-amino-5-nitrobenzoate.

Molecular Properties

Compound Name(2-ethylcyclohexyl) 2-amino-5-nitrobenzoate
PubChem CID63540450
Molecular FormulaC15H20N2O4
Molecular Weight292.33 g/mol
Exact Mass292.14
IUPAC Name(2-ethylcyclohexyl) 2-amino-5-nitrobenzoate
SMILESCCC1CCCCC1OC(=O)c1cc([N+](=O)[O-])ccc1N
InChIInChI=1S/C15H20N2O4/c1-2-10-5-3-4-6-14(10)21-15(18)12-9-11(17(19)20)7-8-13(12)16/h7-10,14H,2-6,16H2,1H3
InChIKeyDNXLJVXVSNFACT-UHFFFAOYSA-N
XLogP3.30
TPSA95.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.33
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', '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

(2-ethylcyclohexyl) 2-fluoro-5-nitrobenzoate
CID 61340660
(2-methylcyclohexyl) 2-amino-4-nitrobenzoate
CID 63110730
(2-ethylcyclohexyl) 2-amino-3-bromobenzoate
CID 63539694
(2-ethylcyclohexyl) 2-amino-3-methylbenzoate
CID 63446967
(2-ethylcyclohexyl) 5-amino-2-(dimethylamino)benzoate
CID 61308311
pentan-3-yl 2-amino-5-nitrobenzoate
CID 91727772
(2-ethylcyclohexyl) 2-acetylbenzoate
CID 123724053
(2-ethylcyclohexyl) 3-aminothiophene-2-carboxylate
CID 61308692
2-amino-N-(cyclohexylmethyl)-5-nitrobenzamide
CID 62154778
2-amino-N-(cyclobutylmethyl)-5-nitrobenzamide
CID 62061126
(2-ethylcyclohexyl) 4-amino-1H-pyrrole-2-carboxylate
CID 61310432
[2-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl] 2-amino-5-nitrobenzoate
CID 9338936

Frequently Asked Questions

What is the IUPAC name of (2-ethylcyclohexyl) 2-amino-5-nitrobenzoate?
The IUPAC name of (2-ethylcyclohexyl) 2-amino-5-nitrobenzoate (CID 63540450) is (2-ethylcyclohexyl) 2-amino-5-nitrobenzoate.
What is the SMILES notation for (2-ethylcyclohexyl) 2-amino-5-nitrobenzoate?
The canonical SMILES for (2-ethylcyclohexyl) 2-amino-5-nitrobenzoate is CCC1CCCCC1OC(=O)c1cc([N+](=O)[O-])ccc1N.
What is the InChIKey of (2-ethylcyclohexyl) 2-amino-5-nitrobenzoate?
The InChIKey is DNXLJVXVSNFACT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O4/c1-2-10-5-3-4-6-14(10)21-15(18)12-9-11(17(19)20)7-8-13(12)16/h7-10,14H,2-6,16H2,1H3.
What are the key properties of (2-ethylcyclohexyl) 2-amino-5-nitrobenzoate?
(2-ethylcyclohexyl) 2-amino-5-nitrobenzoate has a molecular weight of 292.33 g/mol, XLogP of 3.30, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-ethylcyclohexyl) 2-amino-5-nitrobenzoate is sourced from PubChem (CID 63540450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).