(6R)-6-[(S)-amino(hydroxy)methyl]cyclohexa-2,4-dien-1-one

C7H9NO2 — CID 124639297

IUPAC(6R)-6-[(S)-amino(hydroxy)methyl]cyclohexa-2,4-dien-1-one
SMILESN[C@@H](O)[C@H]1C=CC=CC1=O
InChIInChI=1S/C7H9NO2/c8-7(10)5-3-1-2-4-6(5)9/h1-5,7,10H,8H2/t5-,7-/m0/s1
InChIKeyNBLHQNQVZDNSRM-FSPLSTOPSA-N
MW139.15 g/mol
LogP-0.43
Rot. Bonds1

About (6R)-6-[(S)-amino(hydroxy)methyl]cyclohexa-2,4-dien-1-one

(6R)-6-[(S)-amino(hydroxy)methyl]cyclohexa-2,4-dien-1-one (PubChem CID 124639297) has the molecular formula C7H9NO2 and a molecular weight of 139.15 g/mol. Its IUPAC name is (6R)-6-[(S)-amino(hydroxy)methyl]cyclohexa-2,4-dien-1-one.

Molecular Properties

Compound Name(6R)-6-[(S)-amino(hydroxy)methyl]cyclohexa-2,4-dien-1-one
PubChem CID124639297
Molecular FormulaC7H9NO2
Molecular Weight139.15 g/mol
Exact Mass139.06
IUPAC Name(6R)-6-[(S)-amino(hydroxy)methyl]cyclohexa-2,4-dien-1-one
SMILESN[C@@H](O)[C@H]1C=CC=CC1=O
InChIInChI=1S/C7H9NO2/c8-7(10)5-3-1-2-4-6(5)9/h1-5,7,10H,8H2/t5-,7-/m0/s1
InChIKeyNBLHQNQVZDNSRM-FSPLSTOPSA-N
XLogP-0.43
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500139.15
LogP ≤ 5-0.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

6-(1-hydroxypropan-2-yl)cyclohexa-2,4-dien-1-one
CID 140982379
(6R)-6-hydroxycyclohexa-2,4-dien-1-one
CID 122227918
(1R)-1-[(1R)-2,3-dimethylcyclohepta-2,4,6-trien-1-yl]ethanamine
CID 170285616
6-cyclopropylcyclohexa-2,4-dien-1-one
CID 141363808
6-oxocyclohexa-2,4-diene-1-carboxylic acid
CID 53400811
8-bromocycloocta-2,4,6-trien-1-one
CID 71392363
2-amino-2-[6-(oxomethylidene)cyclohexa-2,4-dien-1-yl]acetic acid;hydrate
CID 175303338
6-oxocyclohexa-2,4-diene-1-sulfonic acid;trihydrate
CID 141191996
6-(2-hydroxypropan-2-yl)cyclohexa-2,4-dien-1-one
CID 141269706
2-hydroxy-2-(6-iminocyclohexa-2,4-dien-1-yl)acetic acid
CID 154344498
6-(2,2-diethoxyacetyl)cyclohexa-2,4-dien-1-one
CID 141088837
10aH-heptalen-1-one
CID 91586350

Frequently Asked Questions

What is the IUPAC name of (6R)-6-[(S)-amino(hydroxy)methyl]cyclohexa-2,4-dien-1-one?
The IUPAC name of (6R)-6-[(S)-amino(hydroxy)methyl]cyclohexa-2,4-dien-1-one (CID 124639297) is (6R)-6-[(S)-amino(hydroxy)methyl]cyclohexa-2,4-dien-1-one.
What is the SMILES notation for (6R)-6-[(S)-amino(hydroxy)methyl]cyclohexa-2,4-dien-1-one?
The canonical SMILES for (6R)-6-[(S)-amino(hydroxy)methyl]cyclohexa-2,4-dien-1-one is N[C@@H](O)[C@H]1C=CC=CC1=O.
What is the InChIKey of (6R)-6-[(S)-amino(hydroxy)methyl]cyclohexa-2,4-dien-1-one?
The InChIKey is NBLHQNQVZDNSRM-FSPLSTOPSA-N. The full InChI is InChI=1S/C7H9NO2/c8-7(10)5-3-1-2-4-6(5)9/h1-5,7,10H,8H2/t5-,7-/m0/s1.
What are the key properties of (6R)-6-[(S)-amino(hydroxy)methyl]cyclohexa-2,4-dien-1-one?
(6R)-6-[(S)-amino(hydroxy)methyl]cyclohexa-2,4-dien-1-one has a molecular weight of 139.15 g/mol, XLogP of -0.43, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-6-[(S)-amino(hydroxy)methyl]cyclohexa-2,4-dien-1-one is sourced from PubChem (CID 124639297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).