azane;azepane;terephthalic acid

C14H22N2O4 — CID 129314058

IUPACazane;azepane;terephthalic acid
SMILESC1CCCNCC1.N.O=C(O)c1ccc(C(=O)O)cc1
InChIInChI=1S/C8H6O4.C6H13N.H3N/c9-7(10)5-1-2-6(4-3-5)8(11)12;1-2-4-6-7-5-3-1;/h1-4H,(H,9,10)(H,11,12);7H,1-6H2;1H3
InChIKeyKAKPGWITJOMAOY-UHFFFAOYSA-N
MW282.34 g/mol
LogP2.39
Rot. Bonds2

About azane;azepane;terephthalic acid

azane;azepane;terephthalic acid (PubChem CID 129314058) has the molecular formula C14H22N2O4 and a molecular weight of 282.34 g/mol. Its IUPAC name is azane;azepane;terephthalic acid.

Molecular Properties

Compound Nameazane;azepane;terephthalic acid
PubChem CID129314058
Molecular FormulaC14H22N2O4
Molecular Weight282.34 g/mol
Exact Mass282.16
IUPAC Nameazane;azepane;terephthalic acid
SMILESC1CCCNCC1.N.O=C(O)c1ccc(C(=O)O)cc1
InChIInChI=1S/C8H6O4.C6H13N.H3N/c9-7(10)5-1-2-6(4-3-5)8(11)12;1-2-4-6-7-5-3-1;/h1-4H,(H,9,10)(H,11,12);7H,1-6H2;1H3
InChIKeyKAKPGWITJOMAOY-UHFFFAOYSA-N
XLogP2.39
TPSA121.63 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.34
LogP ≤ 52.39
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

4-phenylbenzoic acid;piperidine
CID 67667753
chromium;terephthalic acid
CID 87187082
terephthalic acid
CID 160582437
azane;bis(benzenecarbothioic S-acid);pyrrolidine
CID 175276149
4-(thiomorpholin-1-ium-1-carbonyl)benzoic acid
CID 172681293
bismuthane;terephthalic acid
CID 173299583
terephthalic acid;dihydrofluoride
CID 70485309
4-[(3S)-piperidin-3-yl]benzoic acid;hydrochloride
CID 154574772
oxalic acid;piperidine;hydrate
CID 70586342
ethene;terephthalic acid
CID 18755810
oxophosphane;terephthalic acid
CID 175391404
zinc;oxygen(2-);terephthalic acid
CID 68542267

Frequently Asked Questions

What is the IUPAC name of azane;azepane;terephthalic acid?
The IUPAC name of azane;azepane;terephthalic acid (CID 129314058) is azane;azepane;terephthalic acid.
What is the SMILES notation for azane;azepane;terephthalic acid?
The canonical SMILES for azane;azepane;terephthalic acid is C1CCCNCC1.N.O=C(O)c1ccc(C(=O)O)cc1.
What is the InChIKey of azane;azepane;terephthalic acid?
The InChIKey is KAKPGWITJOMAOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6O4.C6H13N.H3N/c9-7(10)5-1-2-6(4-3-5)8(11)12;1-2-4-6-7-5-3-1;/h1-4H,(H,9,10)(H,11,12);7H,1-6H2;1H3.
What are the key properties of azane;azepane;terephthalic acid?
azane;azepane;terephthalic acid has a molecular weight of 282.34 g/mol, XLogP of 2.39, 2 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for azane;azepane;terephthalic acid is sourced from PubChem (CID 129314058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).