CID 89323408

C17H14BBrN2O6 — CID 89323408

IUPAC—
SMILES[B]c1cc(C(=O)NCCC(=O)OC)cc(Br)c1Oc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C17H14BBrN2O6/c1-26-15(22)6-7-20-17(23)10-8-13(18)16(14(19)9-10)27-12-4-2-11(3-5-12)21(24)25/h2-5,8-9H,6-7H2,1H3,(H,20,23)
InChIKeyGMXPAHISMORGMV-UHFFFAOYSA-N
MW433.02 g/mol
LogP2.24
Rot. Bonds7

About CID 89323408

CID 89323408 (PubChem CID 89323408) has the molecular formula C17H14BBrN2O6 and a molecular weight of 433.02 g/mol.

Molecular Properties

Compound NameCID 89323408
PubChem CID89323408
Molecular FormulaC17H14BBrN2O6
Molecular Weight433.02 g/mol
Exact Mass432.01
IUPAC Name—
SMILES[B]c1cc(C(=O)NCCC(=O)OC)cc(Br)c1Oc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C17H14BBrN2O6/c1-26-15(22)6-7-20-17(23)10-8-13(18)16(14(19)9-10)27-12-4-2-11(3-5-12)21(24)25/h2-5,8-9H,6-7H2,1H3,(H,20,23)
InChIKeyGMXPAHISMORGMV-UHFFFAOYSA-N
XLogP2.24
TPSA107.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.02
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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Related Compounds

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CID 46989444
3,5-dibromo-4-(4-nitrophenoxy)phenol
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propyl 3-[(4-nitrobenzoyl)amino]propanoate
CID 9265621
(3-methoxyphenyl)methyl 3-[(4-nitrobenzoyl)amino]propanoate
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(5-chloro-2-methoxyphenyl)methyl 3-[(4-nitrobenzoyl)amino]propanoate
CID 8936956

Frequently Asked Questions

What is the IUPAC name of CID 89323408?
The IUPAC name of CID 89323408 (CID 89323408) is not available.
What is the SMILES notation for CID 89323408?
The canonical SMILES for CID 89323408 is [B]c1cc(C(=O)NCCC(=O)OC)cc(Br)c1Oc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of CID 89323408?
The InChIKey is GMXPAHISMORGMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14BBrN2O6/c1-26-15(22)6-7-20-17(23)10-8-13(18)16(14(19)9-10)27-12-4-2-11(3-5-12)21(24)25/h2-5,8-9H,6-7H2,1H3,(H,20,23).
What are the key properties of CID 89323408?
CID 89323408 has a molecular weight of 433.02 g/mol, XLogP of 2.24, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 89323408 is sourced from PubChem (CID 89323408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).