CID 87968358

C8H16BrN3O2 — CID 87968358

IUPAC—
SMILESO=C(O)CCCCCCCBr.[N-]=[N+]=N
InChIInChI=1S/C8H15BrO2.HN3/c9-7-5-3-1-2-4-6-8(10)11;1-3-2/h1-7H2,(H,10,11);1H
InChIKeyTXTXRSQWXDXHPK-UHFFFAOYSA-N
MW266.14 g/mol
LogP3.68
Rot. Bonds7

About CID 87968358

CID 87968358 (PubChem CID 87968358) has the molecular formula C8H16BrN3O2 and a molecular weight of 266.14 g/mol.

Molecular Properties

Compound NameCID 87968358
PubChem CID87968358
Molecular FormulaC8H16BrN3O2
Molecular Weight266.14 g/mol
Exact Mass265.04
IUPAC Name—
SMILESO=C(O)CCCCCCCBr.[N-]=[N+]=N
InChIInChI=1S/C8H15BrO2.HN3/c9-7-5-3-1-2-4-6-8(10)11;1-3-2/h1-7H2,(H,10,11);1H
InChIKeyTXTXRSQWXDXHPK-UHFFFAOYSA-N
XLogP3.68
TPSA97.55 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.14
LogP ≤ 53.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

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Related Compounds

9-azidononanoic acid;9-bromononanoic acid
CID 160878363
bismuthane;dodecanedioic acid
CID 173224414
(E)-16-bromohexadec-9-enoic acid
CID 5312946
6-bromohexanoic acid;N,N-dimethylformamide
CID 174986896
tridecanedioic acid;undecanedioic acid
CID 158333715
decanedioic acid;hexanedioic acid;octanedioic acid
CID 159110511
decanedioic acid;hexanedioic acid;nonanedioic acid;octanedioic acid
CID 159068248
tetradecanedioic acid
CID 13185
decanedioic acid;tris(nonanedioic acid)
CID 159759294
heptadecanedioic acid
CID 3083765
triacontanedioic acid
CID 5322010
dodecanedioic acid;bis(tridecanedioic acid)
CID 87373965

Frequently Asked Questions

What is the IUPAC name of CID 87968358?
The IUPAC name of CID 87968358 (CID 87968358) is not available.
What is the SMILES notation for CID 87968358?
The canonical SMILES for CID 87968358 is O=C(O)CCCCCCCBr.[N-]=[N+]=N.
What is the InChIKey of CID 87968358?
The InChIKey is TXTXRSQWXDXHPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15BrO2.HN3/c9-7-5-3-1-2-4-6-8(10)11;1-3-2/h1-7H2,(H,10,11);1H.
What are the key properties of CID 87968358?
CID 87968358 has a molecular weight of 266.14 g/mol, XLogP of 3.68, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 87968358 is sourced from PubChem (CID 87968358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).