CID 163574507

C19H29Br4N2O2P — CID 163574507

IUPAC—
SMILESC.CC(C)(C)c1cc(=O)cc[nH]1.CC(C)(C)c1cc(Br)ccn1.O=P(Br)(Br)Br
InChIInChI=1S/C9H12BrN.C9H13NO.CH4.Br3OP/c1-9(2,3)8-6-7(10)4-5-11-8;1-9(2,3)8-6-7(11)4-5-10-8;;1-5(2,3)4/h4-6H,1-3H3;4-6H,1-3H3,(H,10,11);1H4;
InChIKeyGCHHIKTZLYVRLC-UHFFFAOYSA-N
MW668.04 g/mol
LogP8.73
Rot. Bonds

About CID 163574507

CID 163574507 (PubChem CID 163574507) has the molecular formula C19H29Br4N2O2P and a molecular weight of 668.04 g/mol.

Molecular Properties

Compound NameCID 163574507
PubChem CID163574507
Molecular FormulaC19H29Br4N2O2P
Molecular Weight668.04 g/mol
Exact Mass663.87
IUPAC Name—
SMILESC.CC(C)(C)c1cc(=O)cc[nH]1.CC(C)(C)c1cc(Br)ccn1.O=P(Br)(Br)Br
InChIInChI=1S/C9H12BrN.C9H13NO.CH4.Br3OP/c1-9(2,3)8-6-7(10)4-5-11-8;1-9(2,3)8-6-7(11)4-5-10-8;;1-5(2,3)4/h4-6H,1-3H3;4-6H,1-3H3,(H,10,11);1H4;
InChIKeyGCHHIKTZLYVRLC-UHFFFAOYSA-N
XLogP8.73
TPSA62.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms28
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500668.04
LogP ≤ 58.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 163574507?
The IUPAC name of CID 163574507 (CID 163574507) is not available.
What is the SMILES notation for CID 163574507?
The canonical SMILES for CID 163574507 is C.CC(C)(C)c1cc(=O)cc[nH]1.CC(C)(C)c1cc(Br)ccn1.O=P(Br)(Br)Br.
What is the InChIKey of CID 163574507?
The InChIKey is GCHHIKTZLYVRLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12BrN.C9H13NO.CH4.Br3OP/c1-9(2,3)8-6-7(10)4-5-11-8;1-9(2,3)8-6-7(11)4-5-10-8;;1-5(2,3)4/h4-6H,1-3H3;4-6H,1-3H3,(H,10,11);1H4;.
What are the key properties of CID 163574507?
CID 163574507 has a molecular weight of 668.04 g/mol, XLogP of 8.73, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 163574507 is sourced from PubChem (CID 163574507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).