aniline;propa-1,2-diene

C9H11N — CID 87851627

IUPACaniline;propa-1,2-diene
SMILESC=C=C.Nc1ccccc1
InChIInChI=1S/C6H7N.C3H4/c7-6-4-2-1-3-5-6;1-3-2/h1-5H,7H2;1-2H2
InChIKeyKGNPXNMGIKSILC-UHFFFAOYSA-N
MW133.19 g/mol
LogP2.23
Rot. Bonds

About aniline;propa-1,2-diene

aniline;propa-1,2-diene (PubChem CID 87851627) has the molecular formula C9H11N and a molecular weight of 133.19 g/mol. Its IUPAC name is aniline;propa-1,2-diene.

Molecular Properties

Compound Nameaniline;propa-1,2-diene
PubChem CID87851627
Molecular FormulaC9H11N
Molecular Weight133.19 g/mol
Exact Mass133.09
IUPAC Nameaniline;propa-1,2-diene
SMILESC=C=C.Nc1ccccc1
InChIInChI=1S/C6H7N.C3H4/c7-6-4-2-1-3-5-6;1-3-2/h1-5H,7H2;1-2H2
InChIKeyKGNPXNMGIKSILC-UHFFFAOYSA-N
XLogP2.23
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500133.19
LogP ≤ 52.23
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;propa-1,2-diene?
The IUPAC name of aniline;propa-1,2-diene (CID 87851627) is aniline;propa-1,2-diene.
What is the SMILES notation for aniline;propa-1,2-diene?
The canonical SMILES for aniline;propa-1,2-diene is C=C=C.Nc1ccccc1.
What is the InChIKey of aniline;propa-1,2-diene?
The InChIKey is KGNPXNMGIKSILC-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7N.C3H4/c7-6-4-2-1-3-5-6;1-3-2/h1-5H,7H2;1-2H2.
What are the key properties of aniline;propa-1,2-diene?
aniline;propa-1,2-diene has a molecular weight of 133.19 g/mol, XLogP of 2.23, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for aniline;propa-1,2-diene is sourced from PubChem (CID 87851627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).