3-[(methylideneamino)-[(Z)-prop-1-enyl]amino]benzaldehyde

C11H12N2O — CID 177016770

IUPAC3-[(methylideneamino)-[(Z)-prop-1-enyl]amino]benzaldehyde
SMILESC=NN(/C=C\C)c1cccc(C=O)c1
InChIInChI=1S/C11H12N2O/c1-3-7-13(12-2)11-6-4-5-10(8-11)9-14/h3-9H,2H2,1H3/b7-3-
InChIKeyQLMWZCUWYHGLJN-CLTKARDFSA-N
MW188.23 g/mol
LogP2.45
Rot. Bonds4

About 3-[(methylideneamino)-[(Z)-prop-1-enyl]amino]benzaldehyde

3-[(methylideneamino)-[(Z)-prop-1-enyl]amino]benzaldehyde (PubChem CID 177016770) has the molecular formula C11H12N2O and a molecular weight of 188.23 g/mol. Its IUPAC name is 3-[(methylideneamino)-[(Z)-prop-1-enyl]amino]benzaldehyde.

Molecular Properties

Compound Name3-[(methylideneamino)-[(Z)-prop-1-enyl]amino]benzaldehyde
PubChem CID177016770
Molecular FormulaC11H12N2O
Molecular Weight188.23 g/mol
Exact Mass188.09
IUPAC Name3-[(methylideneamino)-[(Z)-prop-1-enyl]amino]benzaldehyde
SMILESC=NN(/C=C\C)c1cccc(C=O)c1
InChIInChI=1S/C11H12N2O/c1-3-7-13(12-2)11-6-4-5-10(8-11)9-14/h3-9H,2H2,1H3/b7-3-
InChIKeyQLMWZCUWYHGLJN-CLTKARDFSA-N
XLogP2.45
TPSA32.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.23
LogP ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(methylideneamino)-[(Z)-prop-1-enyl]amino]benzaldehyde?
The IUPAC name of 3-[(methylideneamino)-[(Z)-prop-1-enyl]amino]benzaldehyde (CID 177016770) is 3-[(methylideneamino)-[(Z)-prop-1-enyl]amino]benzaldehyde.
What is the SMILES notation for 3-[(methylideneamino)-[(Z)-prop-1-enyl]amino]benzaldehyde?
The canonical SMILES for 3-[(methylideneamino)-[(Z)-prop-1-enyl]amino]benzaldehyde is C=NN(/C=C\C)c1cccc(C=O)c1.
What is the InChIKey of 3-[(methylideneamino)-[(Z)-prop-1-enyl]amino]benzaldehyde?
The InChIKey is QLMWZCUWYHGLJN-CLTKARDFSA-N. The full InChI is InChI=1S/C11H12N2O/c1-3-7-13(12-2)11-6-4-5-10(8-11)9-14/h3-9H,2H2,1H3/b7-3-.
What are the key properties of 3-[(methylideneamino)-[(Z)-prop-1-enyl]amino]benzaldehyde?
3-[(methylideneamino)-[(Z)-prop-1-enyl]amino]benzaldehyde has a molecular weight of 188.23 g/mol, XLogP of 2.45, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(methylideneamino)-[(Z)-prop-1-enyl]amino]benzaldehyde is sourced from PubChem (CID 177016770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).