CID 178010485

C11H16FN3O+ — CID 178010485

IUPAC—
SMILESC/C=C/CNC(=O)C1=C(F)[N+](C(C)C)=N[CH]1
InChIInChI=1S/C11H15FN3O/c1-4-5-6-13-11(16)9-7-14-15(8(2)3)10(9)12/h4-5,7-8H,6H2,1-3H3/p+1/b5-4+
InChIKeyAYXADZVJSBNURB-SNAWJCMRSA-O
MW225.27 g/mol
LogP1.91
Rot. Bonds4

About CID 178010485

CID 178010485 (PubChem CID 178010485) has the molecular formula C11H16FN3O+ and a molecular weight of 225.27 g/mol.

Molecular Properties

Compound NameCID 178010485
PubChem CID178010485
Molecular FormulaC11H16FN3O+
Molecular Weight225.27 g/mol
Exact Mass225.13
IUPAC Name—
SMILESC/C=C/CNC(=O)C1=C(F)[N+](C(C)C)=N[CH]1
InChIInChI=1S/C11H15FN3O/c1-4-5-6-13-11(16)9-7-14-15(8(2)3)10(9)12/h4-5,7-8H,6H2,1-3H3/p+1/b5-4+
InChIKeyAYXADZVJSBNURB-SNAWJCMRSA-O
XLogP1.91
TPSA44.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.27
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

1-N,4-N-bis(but-2-enyl)benzene-1,4-dicarboxamide
CID 54039627
N-[(E)-but-2-enyl]pyrimidine-2-carboxamide;ethane
CID 178010523
4-amino-N-[(E)-but-2-enyl]-1-methylpyrazole-3-carboxamide
CID 131241275
N-[(E)-but-2-enyl]-6-methylpyridine-3-carboxamide;ethane
CID 178011431
N-[(E)-but-2-enyl]-3-methylbenzamide
CID 178010009
N-[(E)-but-2-enyl]-4-methoxybenzamide;ethane
CID 178010444
N-[(E)-but-2-enyl]-2,2,2-trifluoroacetamide
CID 14120807
N-[(E)-but-2-enyl]-3-phenylprop-2-ynamide
CID 11805711
N-[(E)-but-2-enyl]-2-ethylpentanamide
CID 178010270
N-[(E)-but-2-enyl]-1-methyl-6-oxopyridine-3-carboxamide;ethane
CID 178011179
(4E)-N-[(Z)-but-2-enyl]-4-ethyl-3-methyl-5-(4-methylphenyl)hexa-1,4-dien-2-amine
CID 142494530
N-[(E)-but-2-enyl]-3-(3,5-difluorophenyl)-2-[[(E)-3-phenylprop-2-enoyl]amino]propanamide
CID 145029884

Frequently Asked Questions

What is the IUPAC name of CID 178010485?
The IUPAC name of CID 178010485 (CID 178010485) is not available.
What is the SMILES notation for CID 178010485?
The canonical SMILES for CID 178010485 is C/C=C/CNC(=O)C1=C(F)[N+](C(C)C)=N[CH]1.
What is the InChIKey of CID 178010485?
The InChIKey is AYXADZVJSBNURB-SNAWJCMRSA-O. The full InChI is InChI=1S/C11H15FN3O/c1-4-5-6-13-11(16)9-7-14-15(8(2)3)10(9)12/h4-5,7-8H,6H2,1-3H3/p+1/b5-4+.
What are the key properties of CID 178010485?
CID 178010485 has a molecular weight of 225.27 g/mol, XLogP of 1.91, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 178010485 is sourced from PubChem (CID 178010485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).