(5-fluoro-2-nitrophenyl) 1-cyanocyclohexane-1-carboxylate

C14H13FN2O4 — CID 60584103

IUPAC(5-fluoro-2-nitrophenyl) 1-cyanocyclohexane-1-carboxylate
SMILESN#CC1(C(=O)Oc2cc(F)ccc2[N+](=O)[O-])CCCCC1
InChIInChI=1S/C14H13FN2O4/c15-10-4-5-11(17(19)20)12(8-10)21-13(18)14(9-16)6-2-1-3-7-14/h4-5,8H,1-3,6-7H2
InChIKeyWMLSLLWFVAPEGA-UHFFFAOYSA-N
MW292.27 g/mol
LogP3.11
Rot. Bonds3

About (5-fluoro-2-nitrophenyl) 1-cyanocyclohexane-1-carboxylate

(5-fluoro-2-nitrophenyl) 1-cyanocyclohexane-1-carboxylate (PubChem CID 60584103) has the molecular formula C14H13FN2O4 and a molecular weight of 292.27 g/mol. Its IUPAC name is (5-fluoro-2-nitrophenyl) 1-cyanocyclohexane-1-carboxylate.

Molecular Properties

Compound Name(5-fluoro-2-nitrophenyl) 1-cyanocyclohexane-1-carboxylate
PubChem CID60584103
Molecular FormulaC14H13FN2O4
Molecular Weight292.27 g/mol
Exact Mass292.09
IUPAC Name(5-fluoro-2-nitrophenyl) 1-cyanocyclohexane-1-carboxylate
SMILESN#CC1(C(=O)Oc2cc(F)ccc2[N+](=O)[O-])CCCCC1
InChIInChI=1S/C14H13FN2O4/c15-10-4-5-11(17(19)20)12(8-10)21-13(18)14(9-16)6-2-1-3-7-14/h4-5,8H,1-3,6-7H2
InChIKeyWMLSLLWFVAPEGA-UHFFFAOYSA-N
XLogP3.11
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 ≤ 53.11
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'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

1-[(5-fluoro-2-nitrophenoxy)methyl]cyclohexan-1-ol
CID 65213300
ethyl (5-fluoro-2-nitrophenyl) carbonate
CID 91722650
2-[1-(5-fluoro-2-nitrophenoxy)cyclobutyl]acetic acid
CID 103272433
1-[(5-fluoro-2-nitrophenyl)methyl]cycloheptane-1-carbonitrile
CID 65390110
1-cyano-N-(4-fluoro-3-nitrophenyl)cyclohexane-1-carboxamide
CID 60584373
3-(5-fluoro-2-nitrophenoxy)spiro[3.5]nonan-1-amine
CID 66357950
N-(2-chloro-5-fluorophenyl)-1-cyanocycloheptane-1-carboxamide
CID 107528618
2-(cyclohexylmethoxy)-4-fluoro-1-nitrobenzene
CID 58735850
1-cyano-N-(4-methyl-3-nitrophenyl)cyclohexane-1-carboxamide
CID 60584340
(5-fluoro-2-nitrophenyl) 3-methoxybenzoate
CID 530765
1-[(5-fluoro-2-nitrophenyl)methyl]cyclohexane-1-carboxylic acid
CID 62739549
1-[(5-fluoro-2-nitroanilino)methyl]cycloheptan-1-ol
CID 65122641

Frequently Asked Questions

What is the IUPAC name of (5-fluoro-2-nitrophenyl) 1-cyanocyclohexane-1-carboxylate?
The IUPAC name of (5-fluoro-2-nitrophenyl) 1-cyanocyclohexane-1-carboxylate (CID 60584103) is (5-fluoro-2-nitrophenyl) 1-cyanocyclohexane-1-carboxylate.
What is the SMILES notation for (5-fluoro-2-nitrophenyl) 1-cyanocyclohexane-1-carboxylate?
The canonical SMILES for (5-fluoro-2-nitrophenyl) 1-cyanocyclohexane-1-carboxylate is N#CC1(C(=O)Oc2cc(F)ccc2[N+](=O)[O-])CCCCC1.
What is the InChIKey of (5-fluoro-2-nitrophenyl) 1-cyanocyclohexane-1-carboxylate?
The InChIKey is WMLSLLWFVAPEGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13FN2O4/c15-10-4-5-11(17(19)20)12(8-10)21-13(18)14(9-16)6-2-1-3-7-14/h4-5,8H,1-3,6-7H2.
What are the key properties of (5-fluoro-2-nitrophenyl) 1-cyanocyclohexane-1-carboxylate?
(5-fluoro-2-nitrophenyl) 1-cyanocyclohexane-1-carboxylate has a molecular weight of 292.27 g/mol, XLogP of 3.11, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5-fluoro-2-nitrophenyl) 1-cyanocyclohexane-1-carboxylate is sourced from PubChem (CID 60584103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).