aniline;hydrate

C6H9NO — CID 13000445

IUPACaniline;hydrate
SMILESNc1ccccc1.O
InChIInChI=1S/C6H7N.H2O/c7-6-4-2-1-3-5-6;/h1-5H,7H2;1H2
InChIKeyCYGKLLHTPPFPHH-UHFFFAOYSA-N
MW111.14 g/mol
LogP0.44
Rot. Bonds

About aniline;hydrate

aniline;hydrate (PubChem CID 13000445) has the molecular formula C6H9NO and a molecular weight of 111.14 g/mol. Its IUPAC name is aniline;hydrate.

Molecular Properties

Compound Nameaniline;hydrate
PubChem CID13000445
Molecular FormulaC6H9NO
Molecular Weight111.14 g/mol
Exact Mass111.07
IUPAC Nameaniline;hydrate
SMILESNc1ccccc1.O
InChIInChI=1S/C6H7N.H2O/c7-6-4-2-1-3-5-6;/h1-5H,7H2;1H2
InChIKeyCYGKLLHTPPFPHH-UHFFFAOYSA-N
XLogP0.44
TPSA57.52 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500111.14
LogP ≤ 50.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of aniline;hydrate?
The IUPAC name of aniline;hydrate (CID 13000445) is aniline;hydrate.
What is the SMILES notation for aniline;hydrate?
The canonical SMILES for aniline;hydrate is Nc1ccccc1.O.
What is the InChIKey of aniline;hydrate?
The InChIKey is CYGKLLHTPPFPHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7N.H2O/c7-6-4-2-1-3-5-6;/h1-5H,7H2;1H2.
What are the key properties of aniline;hydrate?
aniline;hydrate has a molecular weight of 111.14 g/mol, XLogP of 0.44, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for aniline;hydrate is sourced from PubChem (CID 13000445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).