(2Z,4E,6Z)-azocine-4-carboxylic acid

C8H7NO2 — CID 87715043

IUPAC(2Z,4E,6Z)-azocine-4-carboxylic acid
SMILESO=C(O)C1=C/C=C\C=N/C=C\1
InChIInChI=1S/C8H7NO2/c10-8(11)7-3-1-2-5-9-6-4-7/h1-6H,(H,10,11)/b2-1-,3-1-,5-2-,6-4-,7-3+,7-4+,9-5-,9-6-
InChIKeyRBWGYYCOPJZGAH-GYXOOFJNSA-N
MW149.15 g/mol
LogP1.15
Rot. Bonds1

About (2Z,4E,6Z)-azocine-4-carboxylic acid

(2Z,4E,6Z)-azocine-4-carboxylic acid (PubChem CID 87715043) has the molecular formula C8H7NO2 and a molecular weight of 149.15 g/mol. Its IUPAC name is (2Z,4E,6Z)-azocine-4-carboxylic acid.

Molecular Properties

Compound Name(2Z,4E,6Z)-azocine-4-carboxylic acid
PubChem CID87715043
Molecular FormulaC8H7NO2
Molecular Weight149.15 g/mol
Exact Mass149.05
IUPAC Name(2Z,4E,6Z)-azocine-4-carboxylic acid
SMILESO=C(O)C1=C/C=C\C=N/C=C\1
InChIInChI=1S/C8H7NO2/c10-8(11)7-3-1-2-5-9-6-4-7/h1-6H,(H,10,11)/b2-1-,3-1-,5-2-,6-4-,7-3+,7-4+,9-5-,9-6-
InChIKeyRBWGYYCOPJZGAH-GYXOOFJNSA-N
XLogP1.15
TPSA49.66 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500149.15
LogP ≤ 51.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

Azocine-4-carboxylic acid
CID 23091744
(3E,5Z,7Z)-azocine-3-carboxylic acid
CID 17954123
3H-azepine-5-carboxylic acid
CID 54310737
1-Azacyclohepta-2,4,6,7-tetraene-4-carboxylic acid
CID 55303286
2H-pyridin-2-ide-4-carboxylic acid;tungsten
CID 59061962
2H-pyridin-2-ide-4-carboxylic acid;yttrium
CID 59077464
Pyrimido[1,2-a]azepine-9-carboxylic acid
CID 68452824
CID 69150082
CID 69150082
Azocine-3-carboxylic acid
CID 70084235
(E)-2-[(Z)-2-(methylideneamino)ethenyl]but-2-enoic acid
CID 88274166
(E)-2-ethenyl-4-methyliminobut-2-enoic acid
CID 88899353
4-(Ethylideneamino)-2-methylidenebut-3-enoic acid
CID 123380558

Frequently Asked Questions

What is the IUPAC name of (2Z,4E,6Z)-azocine-4-carboxylic acid?
The IUPAC name of (2Z,4E,6Z)-azocine-4-carboxylic acid (CID 87715043) is (2Z,4E,6Z)-azocine-4-carboxylic acid.
What is the SMILES notation for (2Z,4E,6Z)-azocine-4-carboxylic acid?
The canonical SMILES for (2Z,4E,6Z)-azocine-4-carboxylic acid is O=C(O)C1=C/C=C\C=N/C=C\1.
What is the InChIKey of (2Z,4E,6Z)-azocine-4-carboxylic acid?
The InChIKey is RBWGYYCOPJZGAH-GYXOOFJNSA-N. The full InChI is InChI=1S/C8H7NO2/c10-8(11)7-3-1-2-5-9-6-4-7/h1-6H,(H,10,11)/b2-1-,3-1-,5-2-,6-4-,7-3+,7-4+,9-5-,9-6-.
What are the key properties of (2Z,4E,6Z)-azocine-4-carboxylic acid?
(2Z,4E,6Z)-azocine-4-carboxylic acid has a molecular weight of 149.15 g/mol, XLogP of 1.15, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z,4E,6Z)-azocine-4-carboxylic acid is sourced from PubChem (CID 87715043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).