2-[(3R)-2-amino-3-methylcyclohepta-1,4,6-trien-1-yl]-2-iminoacetaldehyde

C10H12N2O — CID 163729299

IUPAC2-[(3R)-2-amino-3-methylcyclohepta-1,4,6-trien-1-yl]-2-iminoacetaldehyde
SMILES[H]/N=C(\C=O)C1=C(N)[C@H](C)C=CC=C1
InChIInChI=1S/C10H12N2O/c1-7-4-2-3-5-8(10(7)12)9(11)6-13/h2-7,11H,12H2,1H3/b11-9+/t7-/m1/s1
InChIKeyKYFORBZDKRVSMC-UQHWUIMISA-N
MW176.22 g/mol
LogP1.18
Rot. Bonds2

About 2-[(3R)-2-amino-3-methylcyclohepta-1,4,6-trien-1-yl]-2-iminoacetaldehyde

2-[(3R)-2-amino-3-methylcyclohepta-1,4,6-trien-1-yl]-2-iminoacetaldehyde (PubChem CID 163729299) has the molecular formula C10H12N2O and a molecular weight of 176.22 g/mol. Its IUPAC name is 2-[(3R)-2-amino-3-methylcyclohepta-1,4,6-trien-1-yl]-2-iminoacetaldehyde.

Molecular Properties

Compound Name2-[(3R)-2-amino-3-methylcyclohepta-1,4,6-trien-1-yl]-2-iminoacetaldehyde
PubChem CID163729299
Molecular FormulaC10H12N2O
Molecular Weight176.22 g/mol
Exact Mass176.09
IUPAC Name2-[(3R)-2-amino-3-methylcyclohepta-1,4,6-trien-1-yl]-2-iminoacetaldehyde
SMILES[H]/N=C(\C=O)C1=C(N)[C@H](C)C=CC=C1
InChIInChI=1S/C10H12N2O/c1-7-4-2-3-5-8(10(7)12)9(11)6-13/h2-7,11H,12H2,1H3/b11-9+/t7-/m1/s1
InChIKeyKYFORBZDKRVSMC-UQHWUIMISA-N
XLogP1.18
TPSA66.94 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.22
LogP ≤ 51.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

(4Z,8Z,11Z)-12-amino-11-methyl-3,6,7,10-tetramethylidene-13-methyliminotetradeca-4,8,11-trienal;methane
CID 144533575
ethane;(3E,5E,8Z)-6-ethenyl-7-imino-3-methyldeca-3,5,8-trienal
CID 144947771
2-(3,4-Diiminocyclohexa-1,5-dien-1-yl)acetaldehyde
CID 143410299
(4Z,8Z,11Z)-12-amino-11-methyl-3,6,7,10-tetramethylidene-13-methyliminotetradeca-4,8,11-trienal
CID 144533576
(3E,5E,8Z)-6-ethenyl-7-imino-3-methyldeca-3,5,8-trienal
CID 144947772

Frequently Asked Questions

What is the IUPAC name of 2-[(3R)-2-amino-3-methylcyclohepta-1,4,6-trien-1-yl]-2-iminoacetaldehyde?
The IUPAC name of 2-[(3R)-2-amino-3-methylcyclohepta-1,4,6-trien-1-yl]-2-iminoacetaldehyde (CID 163729299) is 2-[(3R)-2-amino-3-methylcyclohepta-1,4,6-trien-1-yl]-2-iminoacetaldehyde.
What is the SMILES notation for 2-[(3R)-2-amino-3-methylcyclohepta-1,4,6-trien-1-yl]-2-iminoacetaldehyde?
The canonical SMILES for 2-[(3R)-2-amino-3-methylcyclohepta-1,4,6-trien-1-yl]-2-iminoacetaldehyde is [H]/N=C(\C=O)C1=C(N)[C@H](C)C=CC=C1.
What is the InChIKey of 2-[(3R)-2-amino-3-methylcyclohepta-1,4,6-trien-1-yl]-2-iminoacetaldehyde?
The InChIKey is KYFORBZDKRVSMC-UQHWUIMISA-N. The full InChI is InChI=1S/C10H12N2O/c1-7-4-2-3-5-8(10(7)12)9(11)6-13/h2-7,11H,12H2,1H3/b11-9+/t7-/m1/s1.
What are the key properties of 2-[(3R)-2-amino-3-methylcyclohepta-1,4,6-trien-1-yl]-2-iminoacetaldehyde?
2-[(3R)-2-amino-3-methylcyclohepta-1,4,6-trien-1-yl]-2-iminoacetaldehyde has a molecular weight of 176.22 g/mol, XLogP of 1.18, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R)-2-amino-3-methylcyclohepta-1,4,6-trien-1-yl]-2-iminoacetaldehyde is sourced from PubChem (CID 163729299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).