cyclohexyl 4-amino-3-nitrobenzoate

C13H16N2O4 — CID 47143466

IUPACcyclohexyl 4-amino-3-nitrobenzoate
SMILESNc1ccc(C(=O)OC2CCCCC2)cc1[N+](=O)[O-]
InChIInChI=1S/C13H16N2O4/c14-11-7-6-9(8-12(11)15(17)18)13(16)19-10-4-2-1-3-5-10/h6-8,10H,1-5,14H2
InChIKeyKSWOOUJZRBGYAV-UHFFFAOYSA-N
MW264.28 g/mol
LogP2.67
Rot. Bonds3

About cyclohexyl 4-amino-3-nitrobenzoate

cyclohexyl 4-amino-3-nitrobenzoate (PubChem CID 47143466) has the molecular formula C13H16N2O4 and a molecular weight of 264.28 g/mol. Its IUPAC name is cyclohexyl 4-amino-3-nitrobenzoate.

Molecular Properties

Compound Namecyclohexyl 4-amino-3-nitrobenzoate
PubChem CID47143466
Molecular FormulaC13H16N2O4
Molecular Weight264.28 g/mol
Exact Mass264.11
IUPAC Namecyclohexyl 4-amino-3-nitrobenzoate
SMILESNc1ccc(C(=O)OC2CCCCC2)cc1[N+](=O)[O-]
InChIInChI=1S/C13H16N2O4/c14-11-7-6-9(8-12(11)15(17)18)13(16)19-10-4-2-1-3-5-10/h6-8,10H,1-5,14H2
InChIKeyKSWOOUJZRBGYAV-UHFFFAOYSA-N
XLogP2.67
TPSA95.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.28
LogP ≤ 52.67
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

(1-methylpiperidin-4-yl) 4-amino-3-nitrobenzoate
CID 60717309
cyclohexyl 4-[(3,4-diaminobenzoyl)amino]-3-nitrobenzoate
CID 142061657
cycloheptyl 4-fluoro-3-nitrobenzoate
CID 60659718
cyclohexyl 4-fluoro-3-nitrobenzoate
CID 60659804
cycloheptyl 3-chloro-4-nitrobenzoate
CID 82787488
cycloheptyl 3-fluoro-4-nitrobenzoate
CID 63118950
[2-(dicyclohexylamino)-2-oxoethyl] 4-amino-3-nitrobenzoate
CID 3279800
[(3S)-2-oxooxolan-3-yl] 4-amino-3-nitrobenzoate
CID 7765649
cycloheptyl 4-amino-3-nitrosobenzoate
CID 142061654
4-amino-N-cyclopentyl-3-nitrobenzamide
CID 25466600
oxolan-2-ylmethyl 4-amino-3-nitrobenzoate
CID 42915193
cyclopentyl 3-amino-4-fluorobenzoate
CID 61279217

Frequently Asked Questions

What is the IUPAC name of cyclohexyl 4-amino-3-nitrobenzoate?
The IUPAC name of cyclohexyl 4-amino-3-nitrobenzoate (CID 47143466) is cyclohexyl 4-amino-3-nitrobenzoate.
What is the SMILES notation for cyclohexyl 4-amino-3-nitrobenzoate?
The canonical SMILES for cyclohexyl 4-amino-3-nitrobenzoate is Nc1ccc(C(=O)OC2CCCCC2)cc1[N+](=O)[O-].
What is the InChIKey of cyclohexyl 4-amino-3-nitrobenzoate?
The InChIKey is KSWOOUJZRBGYAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O4/c14-11-7-6-9(8-12(11)15(17)18)13(16)19-10-4-2-1-3-5-10/h6-8,10H,1-5,14H2.
What are the key properties of cyclohexyl 4-amino-3-nitrobenzoate?
cyclohexyl 4-amino-3-nitrobenzoate has a molecular weight of 264.28 g/mol, XLogP of 2.67, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexyl 4-amino-3-nitrobenzoate is sourced from PubChem (CID 47143466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).