CID 59090940

C6H9NO2 — CID 59090940

IUPAC—
SMILES[CH]C(=O)/C=C\NCCO
InChIInChI=1S/C6H9NO2/c1-6(9)2-3-7-4-5-8/h1-3,7-8H,4-5H2/b3-2-
InChIKeyAQUVDDKDJOVRDJ-IHWYPQMZSA-N
MW127.14 g/mol
LogP-0.64
Rot. Bonds4

About CID 59090940

CID 59090940 (PubChem CID 59090940) has the molecular formula C6H9NO2 and a molecular weight of 127.14 g/mol.

Molecular Properties

Compound NameCID 59090940
PubChem CID59090940
Molecular FormulaC6H9NO2
Molecular Weight127.14 g/mol
Exact Mass127.06
IUPAC Name—
SMILES[CH]C(=O)/C=C\NCCO
InChIInChI=1S/C6H9NO2/c1-6(9)2-3-7-4-5-8/h1-3,7-8H,4-5H2/b3-2-
InChIKeyAQUVDDKDJOVRDJ-IHWYPQMZSA-N
XLogP-0.64
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500127.14
LogP ≤ 5-0.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 59090940?
The IUPAC name of CID 59090940 (CID 59090940) is not available.
What is the SMILES notation for CID 59090940?
The canonical SMILES for CID 59090940 is [CH]C(=O)/C=C\NCCO.
What is the InChIKey of CID 59090940?
The InChIKey is AQUVDDKDJOVRDJ-IHWYPQMZSA-N. The full InChI is InChI=1S/C6H9NO2/c1-6(9)2-3-7-4-5-8/h1-3,7-8H,4-5H2/b3-2-.
What are the key properties of CID 59090940?
CID 59090940 has a molecular weight of 127.14 g/mol, XLogP of -0.64, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 59090940 is sourced from PubChem (CID 59090940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).