CID 173271902

C8H17BN2O2 — CID 173271902

IUPAC—
SMILESCON=C(C)C=NO.[B]CCCC
InChIInChI=1S/C4H9B.C4H8N2O2/c1-2-3-4-5;1-4(3-5-7)6-8-2/h2-4H2,1H3;3,7H,1-2H3
InChIKeyXXMKEFAIFKILNK-UHFFFAOYSA-N
MW184.05 g/mol
LogP1.84
Rot. Bonds4

About CID 173271902

CID 173271902 (PubChem CID 173271902) has the molecular formula C8H17BN2O2 and a molecular weight of 184.05 g/mol.

Molecular Properties

Compound NameCID 173271902
PubChem CID173271902
Molecular FormulaC8H17BN2O2
Molecular Weight184.05 g/mol
Exact Mass184.14
IUPAC Name—
SMILESCON=C(C)C=NO.[B]CCCC
InChIInChI=1S/C4H9B.C4H8N2O2/c1-2-3-4-5;1-4(3-5-7)6-8-2/h2-4H2,1H3;3,7H,1-2H3
InChIKeyXXMKEFAIFKILNK-UHFFFAOYSA-N
XLogP1.84
TPSA54.18 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.05
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

chromium;N-(2-methoxyiminopropylidene)hydroxylamine
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CID 174297388
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(E)-N-methoxybut-3-en-2-imine
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(NE)-N-[(1Z)-1-hydroxyiminopropan-2-ylidene]hydroxylamine
CID 135538356
N-(1-hydroxyiminopropan-2-ylidene)hydroxylamine;nickel
CID 161461506
CID 87425929
CID 87425929
CID 175503232
CID 175503232
(NE)-N-octylidenehydroxylamine
CID 5385260
butyl N-butylsulfanyloxy-2-hydroxyiminoethanimidothioate
CID 173164239
N-(1-hydroxyiminooctan-2-ylidene)hydroxylamine
CID 141296672
CID 174963383
CID 174963383

Frequently Asked Questions

What is the IUPAC name of CID 173271902?
The IUPAC name of CID 173271902 (CID 173271902) is not available.
What is the SMILES notation for CID 173271902?
The canonical SMILES for CID 173271902 is CON=C(C)C=NO.[B]CCCC.
What is the InChIKey of CID 173271902?
The InChIKey is XXMKEFAIFKILNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H9B.C4H8N2O2/c1-2-3-4-5;1-4(3-5-7)6-8-2/h2-4H2,1H3;3,7H,1-2H3.
What are the key properties of CID 173271902?
CID 173271902 has a molecular weight of 184.05 g/mol, XLogP of 1.84, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 173271902 is sourced from PubChem (CID 173271902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).