CID 87698757

CBrNNaO — CID 87698757

IUPAC—
SMILESO=C=NBr.[Na]
InChIInChI=1S/CBrNO.Na/c2-3-1-4;
InChIKeyLWHKDGJQHRYESN-UHFFFAOYSA-N
MW144.91 g/mol
LogP0.25
Rot. Bonds

About CID 87698757

CID 87698757 (PubChem CID 87698757) has the molecular formula CBrNNaO and a molecular weight of 144.91 g/mol.

Molecular Properties

Compound NameCID 87698757
PubChem CID87698757
Molecular FormulaCBrNNaO
Molecular Weight144.91 g/mol
Exact Mass143.91
IUPAC Name—
SMILESO=C=NBr.[Na]
InChIInChI=1S/CBrNO.Na/c2-3-1-4;
InChIKeyLWHKDGJQHRYESN-UHFFFAOYSA-N
XLogP0.25
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms5
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500144.91
LogP ≤ 50.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

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Related Compounds

oxo(polanylimino)methane
CID 173033131
1-bromo-2-isocyanato-2-methylpropane
CID 14448838
potassium methanidylimino(oxo)methane
CID 151867234
bismuthane;isocyanatobismuthane
CID 173301787
oxomethylidenecadmium;rhenium
CID 173440934
tetraisocyanatostannane
CID 141113751
2-bromo-1,3-dichloro-5-isocyanatobenzene
CID 19971301
2-bromo-5-isocyanato-1,3-dimethylbenzene
CID 86672765
1,5-diisocyanatopentan-3-one
CID 22149411
2-chloro-2-isocyanato-3,3-dimethylbutane
CID 134871631
methylimino(oxo)methane;N-methylmethanamine
CID 172719912
4-isocyanatoheptane
CID 22102269

Frequently Asked Questions

What is the IUPAC name of CID 87698757?
The IUPAC name of CID 87698757 (CID 87698757) is not available.
What is the SMILES notation for CID 87698757?
The canonical SMILES for CID 87698757 is O=C=NBr.[Na].
What is the InChIKey of CID 87698757?
The InChIKey is LWHKDGJQHRYESN-UHFFFAOYSA-N. The full InChI is InChI=1S/CBrNO.Na/c2-3-1-4;.
What are the key properties of CID 87698757?
CID 87698757 has a molecular weight of 144.91 g/mol, XLogP of 0.25, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 87698757 is sourced from PubChem (CID 87698757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).