[amino-[4-(prop-2-enoylamino)phenyl]methylidene]azanium

C10H12N3O+ — CID 137274434

IUPAC[amino-[4-(prop-2-enoylamino)phenyl]methylidene]azanium
SMILESC=CC(=O)Nc1ccc(C(N)=[NH2+])cc1
InChIInChI=1S/C10H11N3O/c1-2-9(14)13-8-5-3-7(4-6-8)10(11)12/h2-6H,1H2,(H3,11,12)(H,13,14)/p+1
InChIKeyIBMDYLGISWQVGG-UHFFFAOYSA-O
MW190.23 g/mol
LogP-0.72
Rot. Bonds3

About [amino-[4-(prop-2-enoylamino)phenyl]methylidene]azanium

[amino-[4-(prop-2-enoylamino)phenyl]methylidene]azanium (PubChem CID 137274434) has the molecular formula C10H12N3O+ and a molecular weight of 190.23 g/mol. Its IUPAC name is [amino-[4-(prop-2-enoylamino)phenyl]methylidene]azanium.

Molecular Properties

Compound Name[amino-[4-(prop-2-enoylamino)phenyl]methylidene]azanium
PubChem CID137274434
Molecular FormulaC10H12N3O+
Molecular Weight190.23 g/mol
Exact Mass190.10
IUPAC Name[amino-[4-(prop-2-enoylamino)phenyl]methylidene]azanium
SMILESC=CC(=O)Nc1ccc(C(N)=[NH2+])cc1
InChIInChI=1S/C10H11N3O/c1-2-9(14)13-8-5-3-7(4-6-8)10(11)12/h2-6H,1H2,(H3,11,12)(H,13,14)/p+1
InChIKeyIBMDYLGISWQVGG-UHFFFAOYSA-O
XLogP-0.72
TPSA80.71 Ų
H-Bond Donors3
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.23
LogP ≤ 5-0.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 101

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'}

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Related Compounds

4-(prop-2-enoylamino)-N-sulfamoylbenzamide
CID 20608051
[4-(prop-2-enoylamino)phenyl]mercury
CID 67534138
N-[4-(aminomethyl)phenyl]prop-2-enamide
CID 82503451
4-chloro-N-[4-(prop-2-enoylamino)phenyl]benzamide
CID 166410938
cyclopropylmethyl 4-(prop-2-enoylamino)benzoate
CID 166403261
N-phenylprop-2-enamide;2-phenylprop-2-enamide
CID 159638703
N-(4-methoxyphenyl)-4-(prop-2-enoylamino)benzamide
CID 166403507
pyridin-4-ylmethyl 4-(prop-2-enoylamino)benzoate
CID 166404376
(2,3,4,5,6-pentafluorophenyl) 4-(prop-2-enoylamino)benzoate
CID 71412819
2-chloro-5-(prop-2-enoylamino)benzamide
CID 43699183
N-(4-phenyldiazenylphenyl)prop-2-enamide
CID 21498516
N-(4-pyrimidin-5-ylphenyl)prop-2-enamide
CID 166406957

Frequently Asked Questions

What is the IUPAC name of [amino-[4-(prop-2-enoylamino)phenyl]methylidene]azanium?
The IUPAC name of [amino-[4-(prop-2-enoylamino)phenyl]methylidene]azanium (CID 137274434) is [amino-[4-(prop-2-enoylamino)phenyl]methylidene]azanium.
What is the SMILES notation for [amino-[4-(prop-2-enoylamino)phenyl]methylidene]azanium?
The canonical SMILES for [amino-[4-(prop-2-enoylamino)phenyl]methylidene]azanium is C=CC(=O)Nc1ccc(C(N)=[NH2+])cc1.
What is the InChIKey of [amino-[4-(prop-2-enoylamino)phenyl]methylidene]azanium?
The InChIKey is IBMDYLGISWQVGG-UHFFFAOYSA-O. The full InChI is InChI=1S/C10H11N3O/c1-2-9(14)13-8-5-3-7(4-6-8)10(11)12/h2-6H,1H2,(H3,11,12)(H,13,14)/p+1.
What are the key properties of [amino-[4-(prop-2-enoylamino)phenyl]methylidene]azanium?
[amino-[4-(prop-2-enoylamino)phenyl]methylidene]azanium has a molecular weight of 190.23 g/mol, XLogP of -0.72, 3 rotatable bonds, 3 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [amino-[4-(prop-2-enoylamino)phenyl]methylidene]azanium is sourced from PubChem (CID 137274434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).