ethyl 4-(cyclopentylamino)-3-nitrobenzoate

C14H18N2O4 — CID 86240601

IUPACethyl 4-(cyclopentylamino)-3-nitrobenzoate
SMILESCCOC(=O)c1ccc(NC2CCCC2)c([N+](=O)[O-])c1
InChIInChI=1S/C14H18N2O4/c1-2-20-14(17)10-7-8-12(13(9-10)16(18)19)15-11-5-3-4-6-11/h7-9,11,15H,2-6H2,1H3
InChIKeyCVVMBCXAIQNESO-UHFFFAOYSA-N
MW278.31 g/mol
LogP3.13
Rot. Bonds5

About ethyl 4-(cyclopentylamino)-3-nitrobenzoate

ethyl 4-(cyclopentylamino)-3-nitrobenzoate (PubChem CID 86240601) has the molecular formula C14H18N2O4 and a molecular weight of 278.31 g/mol. Its IUPAC name is ethyl 4-(cyclopentylamino)-3-nitrobenzoate.

Molecular Properties

Compound Nameethyl 4-(cyclopentylamino)-3-nitrobenzoate
PubChem CID86240601
Molecular FormulaC14H18N2O4
Molecular Weight278.31 g/mol
Exact Mass278.13
IUPAC Nameethyl 4-(cyclopentylamino)-3-nitrobenzoate
SMILESCCOC(=O)c1ccc(NC2CCCC2)c([N+](=O)[O-])c1
InChIInChI=1S/C14H18N2O4/c1-2-20-14(17)10-7-8-12(13(9-10)16(18)19)15-11-5-3-4-6-11/h7-9,11,15H,2-6H2,1H3
InChIKeyCVVMBCXAIQNESO-UHFFFAOYSA-N
XLogP3.13
TPSA81.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.31
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 3-nitro-4-(pyrrolidin-3-ylamino)benzoate
CID 155709067
ethane;ethyl 3-nitro-4-(pyrrolidin-3-ylamino)benzoate
CID 155709066
[2-(cyclopentylamino)-2-oxoethyl] 4-(cyclopropylamino)-3-nitrobenzoate
CID 7650106
4-(cyclopentylamino)-N-ethyl-3-nitrobenzamide
CID 82989614
(2-methylphenyl)methyl 4-(cyclopropylamino)-3-nitrobenzoate
CID 46675118
ethyl 3-amino-4-(cyclopentylamino)benzoate;ethyl 3-amino-4-(cyclopropylamino)benzoate
CID 160671023
ethyl 3-bromo-4-(cyclopentylamino)benzoate
CID 43684306
ethyl 4-acetamido-3-nitrobenzoate
CID 2826598
ethyl 3-bromo-4-(cyclooctylamino)benzoate
CID 43684308
4-(cycloheptylamino)-N-methyl-3-nitrobenzamide
CID 78969732
(2-oxo-2-pyrrolidin-1-ylethyl) 4-(cyclopropylamino)-3-nitrobenzoate
CID 7650148
[(2R)-1-(cyclopentylamino)-1-oxopropan-2-yl] 4-(cyclopropylamino)-3-nitrobenzoate
CID 7649945

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(cyclopentylamino)-3-nitrobenzoate?
The IUPAC name of ethyl 4-(cyclopentylamino)-3-nitrobenzoate (CID 86240601) is ethyl 4-(cyclopentylamino)-3-nitrobenzoate.
What is the SMILES notation for ethyl 4-(cyclopentylamino)-3-nitrobenzoate?
The canonical SMILES for ethyl 4-(cyclopentylamino)-3-nitrobenzoate is CCOC(=O)c1ccc(NC2CCCC2)c([N+](=O)[O-])c1.
What is the InChIKey of ethyl 4-(cyclopentylamino)-3-nitrobenzoate?
The InChIKey is CVVMBCXAIQNESO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O4/c1-2-20-14(17)10-7-8-12(13(9-10)16(18)19)15-11-5-3-4-6-11/h7-9,11,15H,2-6H2,1H3.
What are the key properties of ethyl 4-(cyclopentylamino)-3-nitrobenzoate?
ethyl 4-(cyclopentylamino)-3-nitrobenzoate has a molecular weight of 278.31 g/mol, XLogP of 3.13, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(cyclopentylamino)-3-nitrobenzoate is sourced from PubChem (CID 86240601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).