N-[(1S,2R)-1-cyclohexa-2,4-dien-1-yl-1-hydroxypropan-2-yl]formamide

C10H15NO2 — CID 155055512

IUPACN-[(1S,2R)-1-cyclohexa-2,4-dien-1-yl-1-hydroxypropan-2-yl]formamide
SMILESC[C@@H](NC=O)[C@@H](O)C1C=CC=CC1
InChIInChI=1S/C10H15NO2/c1-8(11-7-12)10(13)9-5-3-2-4-6-9/h2-5,7-10,13H,6H2,1H3,(H,11,12)/t8-,9?,10-/m1/s1
InChIKeyTYVNBCWXHZLKFX-RCAUJQPQSA-N
MW181.23 g/mol
LogP0.61
Rot. Bonds4

About N-[(1S,2R)-1-cyclohexa-2,4-dien-1-yl-1-hydroxypropan-2-yl]formamide

N-[(1S,2R)-1-cyclohexa-2,4-dien-1-yl-1-hydroxypropan-2-yl]formamide (PubChem CID 155055512) has the molecular formula C10H15NO2 and a molecular weight of 181.23 g/mol. Its IUPAC name is N-[(1S,2R)-1-cyclohexa-2,4-dien-1-yl-1-hydroxypropan-2-yl]formamide.

Molecular Properties

Compound NameN-[(1S,2R)-1-cyclohexa-2,4-dien-1-yl-1-hydroxypropan-2-yl]formamide
PubChem CID155055512
Molecular FormulaC10H15NO2
Molecular Weight181.23 g/mol
Exact Mass181.11
IUPAC NameN-[(1S,2R)-1-cyclohexa-2,4-dien-1-yl-1-hydroxypropan-2-yl]formamide
SMILESC[C@@H](NC=O)[C@@H](O)C1C=CC=CC1
InChIInChI=1S/C10H15NO2/c1-8(11-7-12)10(13)9-5-3-2-4-6-9/h2-5,7-10,13H,6H2,1H3,(H,11,12)/t8-,9?,10-/m1/s1
InChIKeyTYVNBCWXHZLKFX-RCAUJQPQSA-N
XLogP0.61
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.23
LogP ≤ 50.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(1S,2R)-1-cyclohexa-2,4-dien-1-yl-1-hydroxypropan-2-yl]formamide?
The IUPAC name of N-[(1S,2R)-1-cyclohexa-2,4-dien-1-yl-1-hydroxypropan-2-yl]formamide (CID 155055512) is N-[(1S,2R)-1-cyclohexa-2,4-dien-1-yl-1-hydroxypropan-2-yl]formamide.
What is the SMILES notation for N-[(1S,2R)-1-cyclohexa-2,4-dien-1-yl-1-hydroxypropan-2-yl]formamide?
The canonical SMILES for N-[(1S,2R)-1-cyclohexa-2,4-dien-1-yl-1-hydroxypropan-2-yl]formamide is C[C@@H](NC=O)[C@@H](O)C1C=CC=CC1.
What is the InChIKey of N-[(1S,2R)-1-cyclohexa-2,4-dien-1-yl-1-hydroxypropan-2-yl]formamide?
The InChIKey is TYVNBCWXHZLKFX-RCAUJQPQSA-N. The full InChI is InChI=1S/C10H15NO2/c1-8(11-7-12)10(13)9-5-3-2-4-6-9/h2-5,7-10,13H,6H2,1H3,(H,11,12)/t8-,9?,10-/m1/s1.
What are the key properties of N-[(1S,2R)-1-cyclohexa-2,4-dien-1-yl-1-hydroxypropan-2-yl]formamide?
N-[(1S,2R)-1-cyclohexa-2,4-dien-1-yl-1-hydroxypropan-2-yl]formamide has a molecular weight of 181.23 g/mol, XLogP of 0.61, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,2R)-1-cyclohexa-2,4-dien-1-yl-1-hydroxypropan-2-yl]formamide is sourced from PubChem (CID 155055512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).