2-[4-(aminomethyl)cyclohexyl]-2-oxoacetaldehyde;hydrate

C9H17NO3 — CID 19086486

IUPAC2-[4-(aminomethyl)cyclohexyl]-2-oxoacetaldehyde;hydrate
SMILESNCC1CCC(C(=O)C=O)CC1.O
InChIInChI=1S/C9H15NO2.H2O/c10-5-7-1-3-8(4-2-7)9(12)6-11;/h6-8H,1-5,10H2;1H2
InChIKeyXCTJHIPPZSFQHC-UHFFFAOYSA-N
MW187.24 g/mol
LogP-0.31
Rot. Bonds3

About 2-[4-(aminomethyl)cyclohexyl]-2-oxoacetaldehyde;hydrate

2-[4-(aminomethyl)cyclohexyl]-2-oxoacetaldehyde;hydrate (PubChem CID 19086486) has the molecular formula C9H17NO3 and a molecular weight of 187.24 g/mol. Its IUPAC name is 2-[4-(aminomethyl)cyclohexyl]-2-oxoacetaldehyde;hydrate.

Molecular Properties

Compound Name2-[4-(aminomethyl)cyclohexyl]-2-oxoacetaldehyde;hydrate
PubChem CID19086486
Molecular FormulaC9H17NO3
Molecular Weight187.24 g/mol
Exact Mass187.12
IUPAC Name2-[4-(aminomethyl)cyclohexyl]-2-oxoacetaldehyde;hydrate
SMILESNCC1CCC(C(=O)C=O)CC1.O
InChIInChI=1S/C9H15NO2.H2O/c10-5-7-1-3-8(4-2-7)9(12)6-11;/h6-8H,1-5,10H2;1H2
InChIKeyXCTJHIPPZSFQHC-UHFFFAOYSA-N
XLogP-0.31
TPSA91.66 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.24
LogP ≤ 5-0.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(aminomethyl)cyclohexyl]-2-oxoacetaldehyde;hydrate?
The IUPAC name of 2-[4-(aminomethyl)cyclohexyl]-2-oxoacetaldehyde;hydrate (CID 19086486) is 2-[4-(aminomethyl)cyclohexyl]-2-oxoacetaldehyde;hydrate.
What is the SMILES notation for 2-[4-(aminomethyl)cyclohexyl]-2-oxoacetaldehyde;hydrate?
The canonical SMILES for 2-[4-(aminomethyl)cyclohexyl]-2-oxoacetaldehyde;hydrate is NCC1CCC(C(=O)C=O)CC1.O.
What is the InChIKey of 2-[4-(aminomethyl)cyclohexyl]-2-oxoacetaldehyde;hydrate?
The InChIKey is XCTJHIPPZSFQHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15NO2.H2O/c10-5-7-1-3-8(4-2-7)9(12)6-11;/h6-8H,1-5,10H2;1H2.
What are the key properties of 2-[4-(aminomethyl)cyclohexyl]-2-oxoacetaldehyde;hydrate?
2-[4-(aminomethyl)cyclohexyl]-2-oxoacetaldehyde;hydrate has a molecular weight of 187.24 g/mol, XLogP of -0.31, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(aminomethyl)cyclohexyl]-2-oxoacetaldehyde;hydrate is sourced from PubChem (CID 19086486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).