CID 167387774

C22H19BBrFN6O4 — CID 167387774

IUPAC—
SMILES[B]c1c(C(O)c2ccnn2-c2ccc(F)cc2C(C)Oc2cc(Br)cnc2[N+](=O)[O-])cnn1CC
InChIInChI=1S/C22H19BBrFN6O4/c1-3-29-21(23)16(11-28-29)20(32)18-6-7-27-30(18)17-5-4-14(25)9-15(17)12(2)35-19-8-13(24)10-26-22(19)31(33)34/h4-12,20,32H,3H2,1-2H3
InChIKeyDVBQIMZRMYWQEW-UHFFFAOYSA-N
MW541.15 g/mol
LogP3.31
Rot. Bonds8

About CID 167387774

CID 167387774 (PubChem CID 167387774) has the molecular formula C22H19BBrFN6O4 and a molecular weight of 541.15 g/mol.

Molecular Properties

Compound NameCID 167387774
PubChem CID167387774
Molecular FormulaC22H19BBrFN6O4
Molecular Weight541.15 g/mol
Exact Mass540.07
IUPAC Name—
SMILES[B]c1c(C(O)c2ccnn2-c2ccc(F)cc2C(C)Oc2cc(Br)cnc2[N+](=O)[O-])cnn1CC
InChIInChI=1S/C22H19BBrFN6O4/c1-3-29-21(23)16(11-28-29)20(32)18-6-7-27-30(18)17-5-4-14(25)9-15(17)12(2)35-19-8-13(24)10-26-22(19)31(33)34/h4-12,20,32H,3H2,1-2H3
InChIKeyDVBQIMZRMYWQEW-UHFFFAOYSA-N
XLogP3.31
TPSA121.13 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.15
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 167387774?
The IUPAC name of CID 167387774 (CID 167387774) is not available.
What is the SMILES notation for CID 167387774?
The canonical SMILES for CID 167387774 is [B]c1c(C(O)c2ccnn2-c2ccc(F)cc2C(C)Oc2cc(Br)cnc2[N+](=O)[O-])cnn1CC.
What is the InChIKey of CID 167387774?
The InChIKey is DVBQIMZRMYWQEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19BBrFN6O4/c1-3-29-21(23)16(11-28-29)20(32)18-6-7-27-30(18)17-5-4-14(25)9-15(17)12(2)35-19-8-13(24)10-26-22(19)31(33)34/h4-12,20,32H,3H2,1-2H3.
What are the key properties of CID 167387774?
CID 167387774 has a molecular weight of 541.15 g/mol, XLogP of 3.31, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for CID 167387774 is sourced from PubChem (CID 167387774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).