benzoic acid;cyclobutene-1-carboxylic acid;cyclohexanamine

C18H25NO4 — CID 173401390

IUPACbenzoic acid;cyclobutene-1-carboxylic acid;cyclohexanamine
SMILESNC1CCCCC1.O=C(O)C1=CCC1.O=C(O)c1ccccc1
InChIInChI=1S/C7H6O2.C6H13N.C5H6O2/c8-7(9)6-4-2-1-3-5-6;7-6-4-2-1-3-5-6;6-5(7)4-2-1-3-4/h1-5H,(H,8,9);6H,1-5,7H2;2H,1,3H2,(H,6,7)
InChIKeyYNTMAFHADZJHRX-UHFFFAOYSA-N
MW319.40 g/mol
LogP3.45
Rot. Bonds2

About benzoic acid;cyclobutene-1-carboxylic acid;cyclohexanamine

benzoic acid;cyclobutene-1-carboxylic acid;cyclohexanamine (PubChem CID 173401390) has the molecular formula C18H25NO4 and a molecular weight of 319.40 g/mol. Its IUPAC name is benzoic acid;cyclobutene-1-carboxylic acid;cyclohexanamine.

Molecular Properties

Compound Namebenzoic acid;cyclobutene-1-carboxylic acid;cyclohexanamine
PubChem CID173401390
Molecular FormulaC18H25NO4
Molecular Weight319.40 g/mol
Exact Mass319.18
IUPAC Namebenzoic acid;cyclobutene-1-carboxylic acid;cyclohexanamine
SMILESNC1CCCCC1.O=C(O)C1=CCC1.O=C(O)c1ccccc1
InChIInChI=1S/C7H6O2.C6H13N.C5H6O2/c8-7(9)6-4-2-1-3-5-6;7-6-4-2-1-3-5-6;6-5(7)4-2-1-3-4/h1-5H,(H,8,9);6H,1-5,7H2;2H,1,3H2,(H,6,7)
InChIKeyYNTMAFHADZJHRX-UHFFFAOYSA-N
XLogP3.45
TPSA100.62 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.40
LogP ≤ 53.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

azane;benzoic acid;carbamic acid;cyclohexanamine
CID 173025744
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CID 173455023
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CID 68907828
benzoic acid;N,N-dimethylcyclohexanamine
CID 173305474
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CID 70192288
benzoic acid;methoxymethylcyclohexane
CID 175415905
cyclohexanamine;diphenylmethanediamine
CID 175293358
benzoic acid;(NE)-N-(2-chlorocyclooctylidene)hydroxylamine
CID 88816910
benzoic acid;methanamine
CID 158244769
(2R)-2-azido-2-phenylpropanoic acid;cyclohexanamine
CID 112756113
benzoic acid;zirconium
CID 173089080

Frequently Asked Questions

What is the IUPAC name of benzoic acid;cyclobutene-1-carboxylic acid;cyclohexanamine?
The IUPAC name of benzoic acid;cyclobutene-1-carboxylic acid;cyclohexanamine (CID 173401390) is benzoic acid;cyclobutene-1-carboxylic acid;cyclohexanamine.
What is the SMILES notation for benzoic acid;cyclobutene-1-carboxylic acid;cyclohexanamine?
The canonical SMILES for benzoic acid;cyclobutene-1-carboxylic acid;cyclohexanamine is NC1CCCCC1.O=C(O)C1=CCC1.O=C(O)c1ccccc1.
What is the InChIKey of benzoic acid;cyclobutene-1-carboxylic acid;cyclohexanamine?
The InChIKey is YNTMAFHADZJHRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6O2.C6H13N.C5H6O2/c8-7(9)6-4-2-1-3-5-6;7-6-4-2-1-3-5-6;6-5(7)4-2-1-3-4/h1-5H,(H,8,9);6H,1-5,7H2;2H,1,3H2,(H,6,7).
What are the key properties of benzoic acid;cyclobutene-1-carboxylic acid;cyclohexanamine?
benzoic acid;cyclobutene-1-carboxylic acid;cyclohexanamine has a molecular weight of 319.40 g/mol, XLogP of 3.45, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzoic acid;cyclobutene-1-carboxylic acid;cyclohexanamine is sourced from PubChem (CID 173401390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).