CID 152964799

C18H14BrCl3N3OSe — CID 152964799

IUPAC—
SMILESO=C(/C=C/c1ccccc1)NC(N=C([Se])Nc1ccc(Br)cc1)C(Cl)(Cl)Cl
InChIInChI=1S/C18H14BrCl3N3OSe/c19-13-7-9-14(10-8-13)23-17(27)25-16(18(20,21)22)24-15(26)11-6-12-4-2-1-3-5-12/h1-11,16H,(H,23,25)(H,24,26)/b11-6+
InChIKeyJVVPSBCDJBHUOL-IZZDOVSWSA-N
MW553.55 g/mol
LogP4.91
Rot. Bonds5

About CID 152964799

CID 152964799 (PubChem CID 152964799) has the molecular formula C18H14BrCl3N3OSe and a molecular weight of 553.55 g/mol.

Molecular Properties

Compound NameCID 152964799
PubChem CID152964799
Molecular FormulaC18H14BrCl3N3OSe
Molecular Weight553.55 g/mol
Exact Mass551.86
IUPAC Name—
SMILESO=C(/C=C/c1ccccc1)NC(N=C([Se])Nc1ccc(Br)cc1)C(Cl)(Cl)Cl
InChIInChI=1S/C18H14BrCl3N3OSe/c19-13-7-9-14(10-8-13)23-17(27)25-16(18(20,21)22)24-15(26)11-6-12-4-2-1-3-5-12/h1-11,16H,(H,23,25)(H,24,26)/b11-6+
InChIKeyJVVPSBCDJBHUOL-IZZDOVSWSA-N
XLogP4.91
TPSA53.49 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500553.55
LogP ≤ 54.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'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

CID 161116119
CID 161116119
N-[(4-bromophenyl)carbamothioyl]-3-phenylprop-2-enamide
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(Z)-N-[(1R)-1-[(4-acetamidophenyl)carbamothioylamino]-2,2,2-trichloroethyl]-3-phenylprop-2-enamide
CID 92846953
(E)-3-phenyl-N-[(1R)-2,2,2-trichloro-1-[(4-methoxyphenyl)carbamothioylamino]ethyl]prop-2-enamide
CID 2252534
N-(4-acetamidophenyl)-2-[[(E)-3-phenylprop-2-enoyl]amino]propanamide
CID 51160433
N-(4-bromophenyl)-3-(3-phenoxyphenyl)prop-2-enamide
CID 4169968
(E)-N,3-diphenylprop-2-enamide;ethane
CID 123527291
(E)-N-[4-(chloromethyl)phenyl]-3-phenylprop-2-enamide
CID 11231080
3-(3-bromophenyl)-N-phenylprop-2-enamide
CID 73014355
3-phenyl-N-[2,2,2-trichloro-1-(naphthalen-2-ylcarbamothioylamino)ethyl]prop-2-enamide
CID 3700434
methyl 4-[[(2S)-2-[[(E)-3-phenylprop-2-enoyl]amino]propanoyl]amino]benzoate
CID 9068812

Frequently Asked Questions

What is the IUPAC name of CID 152964799?
The IUPAC name of CID 152964799 (CID 152964799) is not available.
What is the SMILES notation for CID 152964799?
The canonical SMILES for CID 152964799 is O=C(/C=C/c1ccccc1)NC(N=C([Se])Nc1ccc(Br)cc1)C(Cl)(Cl)Cl.
What is the InChIKey of CID 152964799?
The InChIKey is JVVPSBCDJBHUOL-IZZDOVSWSA-N. The full InChI is InChI=1S/C18H14BrCl3N3OSe/c19-13-7-9-14(10-8-13)23-17(27)25-16(18(20,21)22)24-15(26)11-6-12-4-2-1-3-5-12/h1-11,16H,(H,23,25)(H,24,26)/b11-6+.
What are the key properties of CID 152964799?
CID 152964799 has a molecular weight of 553.55 g/mol, XLogP of 4.91, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 152964799 is sourced from PubChem (CID 152964799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).