cyclohexyl 2-cyano-6-fluoro-4-nitrobenzoate

C14H13FN2O4 — CID 170434205

IUPACcyclohexyl 2-cyano-6-fluoro-4-nitrobenzoate
SMILESN#Cc1cc([N+](=O)[O-])cc(F)c1C(=O)OC1CCCCC1
InChIInChI=1S/C14H13FN2O4/c15-12-7-10(17(19)20)6-9(8-16)13(12)14(18)21-11-4-2-1-3-5-11/h6-7,11H,1-5H2
InChIKeyYYRXYMNQPGEPMT-UHFFFAOYSA-N
MW292.27 g/mol
LogP3.10
Rot. Bonds3

About cyclohexyl 2-cyano-6-fluoro-4-nitrobenzoate

cyclohexyl 2-cyano-6-fluoro-4-nitrobenzoate (PubChem CID 170434205) has the molecular formula C14H13FN2O4 and a molecular weight of 292.27 g/mol. Its IUPAC name is cyclohexyl 2-cyano-6-fluoro-4-nitrobenzoate.

Molecular Properties

Compound Namecyclohexyl 2-cyano-6-fluoro-4-nitrobenzoate
PubChem CID170434205
Molecular FormulaC14H13FN2O4
Molecular Weight292.27 g/mol
Exact Mass292.09
IUPAC Namecyclohexyl 2-cyano-6-fluoro-4-nitrobenzoate
SMILESN#Cc1cc([N+](=O)[O-])cc(F)c1C(=O)OC1CCCCC1
InChIInChI=1S/C14H13FN2O4/c15-12-7-10(17(19)20)6-9(8-16)13(12)14(18)21-11-4-2-1-3-5-11/h6-7,11H,1-5H2
InChIKeyYYRXYMNQPGEPMT-UHFFFAOYSA-N
XLogP3.10
TPSA93.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.27
LogP ≤ 53.10
H-Bond Donors ≤ 50
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

cycloheptyl 4-fluoro-3-nitrobenzoate
CID 60659718
cyclohexyl 4-fluoro-3-nitrobenzoate
CID 60659804
cycloheptyl 3-fluoro-4-nitrobenzoate
CID 63118950
cyclohexyl 2-chloro-4-nitrobenzoate
CID 52895046
cycloheptyl 2,5-difluoro-4-nitrobenzoate
CID 104700555
2-cyclohexyloxy-5-nitrobenzonitrile
CID 22227856
cyclohexyl 4-amino-3-nitrobenzoate
CID 47143466
cyclobutyl 3-chlorosulfonyl-2-fluoro-5-nitrobenzoate
CID 65373364
N-cyclopentyloxy-2-fluoro-4-nitrobenzamide
CID 83202341
cyclopentyl 2,5-difluoro-3-nitrobenzoate
CID 107123591
cycloheptyl 3-chloro-4-nitrobenzoate
CID 82787488
cyclopentyl 3-amino-4-fluorobenzoate
CID 61279217

Frequently Asked Questions

What is the IUPAC name of cyclohexyl 2-cyano-6-fluoro-4-nitrobenzoate?
The IUPAC name of cyclohexyl 2-cyano-6-fluoro-4-nitrobenzoate (CID 170434205) is cyclohexyl 2-cyano-6-fluoro-4-nitrobenzoate.
What is the SMILES notation for cyclohexyl 2-cyano-6-fluoro-4-nitrobenzoate?
The canonical SMILES for cyclohexyl 2-cyano-6-fluoro-4-nitrobenzoate is N#Cc1cc([N+](=O)[O-])cc(F)c1C(=O)OC1CCCCC1.
What is the InChIKey of cyclohexyl 2-cyano-6-fluoro-4-nitrobenzoate?
The InChIKey is YYRXYMNQPGEPMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13FN2O4/c15-12-7-10(17(19)20)6-9(8-16)13(12)14(18)21-11-4-2-1-3-5-11/h6-7,11H,1-5H2.
What are the key properties of cyclohexyl 2-cyano-6-fluoro-4-nitrobenzoate?
cyclohexyl 2-cyano-6-fluoro-4-nitrobenzoate has a molecular weight of 292.27 g/mol, XLogP of 3.10, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexyl 2-cyano-6-fluoro-4-nitrobenzoate is sourced from PubChem (CID 170434205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).