[[amino(pyridin-1-ium-4-yl)methylidene]amino] 3-phenylprop-2-enoate

C15H14N3O2+ — CID 135503250

IUPAC[[amino(pyridin-1-ium-4-yl)methylidene]amino] 3-phenylprop-2-enoate
SMILESNC(=NOC(=O)C=Cc1ccccc1)c1cc[nH+]cc1
InChIInChI=1S/C15H13N3O2/c16-15(13-8-10-17-11-9-13)18-20-14(19)7-6-12-4-2-1-3-5-12/h1-11H,(H2,16,18)/p+1
InChIKeyPYXKOKCZXJWKGU-UHFFFAOYSA-O
MW268.30 g/mol
LogP1.38
Rot. Bonds4

About [[amino(pyridin-1-ium-4-yl)methylidene]amino] 3-phenylprop-2-enoate

[[amino(pyridin-1-ium-4-yl)methylidene]amino] 3-phenylprop-2-enoate (PubChem CID 135503250) has the molecular formula C15H14N3O2+ and a molecular weight of 268.30 g/mol. Its IUPAC name is [[amino(pyridin-1-ium-4-yl)methylidene]amino] 3-phenylprop-2-enoate.

Molecular Properties

Compound Name[[amino(pyridin-1-ium-4-yl)methylidene]amino] 3-phenylprop-2-enoate
PubChem CID135503250
Molecular FormulaC15H14N3O2+
Molecular Weight268.30 g/mol
Exact Mass268.11
IUPAC Name[[amino(pyridin-1-ium-4-yl)methylidene]amino] 3-phenylprop-2-enoate
SMILESNC(=NOC(=O)C=Cc1ccccc1)c1cc[nH+]cc1
InChIInChI=1S/C15H13N3O2/c16-15(13-8-10-17-11-9-13)18-20-14(19)7-6-12-4-2-1-3-5-12/h1-11H,(H2,16,18)/p+1
InChIKeyPYXKOKCZXJWKGU-UHFFFAOYSA-O
XLogP1.38
TPSA78.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.30
LogP ≤ 51.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[(Z)-[amino(phenyl)methylidene]amino] (E)-3-(4-methoxyphenyl)prop-2-enoate
CID 19289952
amino 3-phenylprop-2-enoate
CID 67189797
[(Z)-[amino(phenyl)methylidene]amino] (Z)-3-[4-methoxy-3-[(3-methylphenoxy)methyl]phenyl]prop-2-enoate
CID 19289978
[(Z)-[amino-(4-nitrophenyl)methylidene]amino] (E)-3-(4-methoxyphenyl)prop-2-enoate
CID 19294239
[(E)-[amino(pyridin-4-yl)methylidene]amino] (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate
CID 6152988
[[phenyl(pyridin-3-yl)methylidene]amino] 3-phenylprop-2-enoate
CID 5073278
[(E)-[amino(phenyl)methylidene]amino] benzoate
CID 6149734
lanthanum;(E)-3-phenylprop-2-eneperoxoic acid
CID 122589716
2-(3-phenylprop-2-enoyloxy)acetic acid
CID 54392103
diaminomethyl 3-phenylprop-2-enoate
CID 59346009
[(E)-[(E)-4-(3,5-ditert-butylphenyl)but-3-en-2-ylidene]amino] (E)-3-phenylprop-2-enoate
CID 153439943
(4-carbamimidoylphenyl) (E)-3-phenylprop-2-enoate
CID 6438970

Frequently Asked Questions

What is the IUPAC name of [[amino(pyridin-1-ium-4-yl)methylidene]amino] 3-phenylprop-2-enoate?
The IUPAC name of [[amino(pyridin-1-ium-4-yl)methylidene]amino] 3-phenylprop-2-enoate (CID 135503250) is [[amino(pyridin-1-ium-4-yl)methylidene]amino] 3-phenylprop-2-enoate.
What is the SMILES notation for [[amino(pyridin-1-ium-4-yl)methylidene]amino] 3-phenylprop-2-enoate?
The canonical SMILES for [[amino(pyridin-1-ium-4-yl)methylidene]amino] 3-phenylprop-2-enoate is NC(=NOC(=O)C=Cc1ccccc1)c1cc[nH+]cc1.
What is the InChIKey of [[amino(pyridin-1-ium-4-yl)methylidene]amino] 3-phenylprop-2-enoate?
The InChIKey is PYXKOKCZXJWKGU-UHFFFAOYSA-O. The full InChI is InChI=1S/C15H13N3O2/c16-15(13-8-10-17-11-9-13)18-20-14(19)7-6-12-4-2-1-3-5-12/h1-11H,(H2,16,18)/p+1.
What are the key properties of [[amino(pyridin-1-ium-4-yl)methylidene]amino] 3-phenylprop-2-enoate?
[[amino(pyridin-1-ium-4-yl)methylidene]amino] 3-phenylprop-2-enoate has a molecular weight of 268.30 g/mol, XLogP of 1.38, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [[amino(pyridin-1-ium-4-yl)methylidene]amino] 3-phenylprop-2-enoate is sourced from PubChem (CID 135503250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).