(2S)-2-aminopropanoic acid;cyclohexa-1,5-diene-1-carbaldehyde

C10H15NO3 — CID 18641861

IUPAC(2S)-2-aminopropanoic acid;cyclohexa-1,5-diene-1-carbaldehyde
SMILESC[C@H](N)C(=O)O.O=CC1=CCCC=C1
InChIInChI=1S/C7H8O.C3H7NO2/c8-6-7-4-2-1-3-5-7;1-2(4)3(5)6/h2,4-6H,1,3H2;2H,4H2,1H3,(H,5,6)/t;2-/m.0/s1
InChIKeyBOPDMVSDQZMIDS-WNQIDUERSA-N
MW197.23 g/mol
LogP0.88
Rot. Bonds2

About (2S)-2-aminopropanoic acid;cyclohexa-1,5-diene-1-carbaldehyde

(2S)-2-aminopropanoic acid;cyclohexa-1,5-diene-1-carbaldehyde (PubChem CID 18641861) has the molecular formula C10H15NO3 and a molecular weight of 197.23 g/mol. Its IUPAC name is (2S)-2-aminopropanoic acid;cyclohexa-1,5-diene-1-carbaldehyde.

Molecular Properties

Compound Name(2S)-2-aminopropanoic acid;cyclohexa-1,5-diene-1-carbaldehyde
PubChem CID18641861
Molecular FormulaC10H15NO3
Molecular Weight197.23 g/mol
Exact Mass197.11
IUPAC Name(2S)-2-aminopropanoic acid;cyclohexa-1,5-diene-1-carbaldehyde
SMILESC[C@H](N)C(=O)O.O=CC1=CCCC=C1
InChIInChI=1S/C7H8O.C3H7NO2/c8-6-7-4-2-1-3-5-7;1-2(4)3(5)6/h2,4-6H,1,3H2;2H,4H2,1H3,(H,5,6)/t;2-/m.0/s1
InChIKeyBOPDMVSDQZMIDS-WNQIDUERSA-N
XLogP0.88
TPSA80.39 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.23
LogP ≤ 50.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-aminopropanoic acid;cyclohexa-1,5-diene-1-carbaldehyde?
The IUPAC name of (2S)-2-aminopropanoic acid;cyclohexa-1,5-diene-1-carbaldehyde (CID 18641861) is (2S)-2-aminopropanoic acid;cyclohexa-1,5-diene-1-carbaldehyde.
What is the SMILES notation for (2S)-2-aminopropanoic acid;cyclohexa-1,5-diene-1-carbaldehyde?
The canonical SMILES for (2S)-2-aminopropanoic acid;cyclohexa-1,5-diene-1-carbaldehyde is C[C@H](N)C(=O)O.O=CC1=CCCC=C1.
What is the InChIKey of (2S)-2-aminopropanoic acid;cyclohexa-1,5-diene-1-carbaldehyde?
The InChIKey is BOPDMVSDQZMIDS-WNQIDUERSA-N. The full InChI is InChI=1S/C7H8O.C3H7NO2/c8-6-7-4-2-1-3-5-7;1-2(4)3(5)6/h2,4-6H,1,3H2;2H,4H2,1H3,(H,5,6)/t;2-/m.0/s1.
What are the key properties of (2S)-2-aminopropanoic acid;cyclohexa-1,5-diene-1-carbaldehyde?
(2S)-2-aminopropanoic acid;cyclohexa-1,5-diene-1-carbaldehyde has a molecular weight of 197.23 g/mol, XLogP of 0.88, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-aminopropanoic acid;cyclohexa-1,5-diene-1-carbaldehyde is sourced from PubChem (CID 18641861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).