CID 174035395

C7H13BNO — CID 174035395

IUPAC—
SMILESC=C(C)/C(N)=C(\C)O[B]C
InChIInChI=1S/C7H13BNO/c1-5(2)7(9)6(3)10-8-4/h1,9H2,2-4H3/b7-6-
InChIKeyRPOHVBCZQVTSPT-SREVYHEPSA-N
MW138.00 g/mol
LogP1.44
Rot. Bonds3

About CID 174035395

CID 174035395 (PubChem CID 174035395) has the molecular formula C7H13BNO and a molecular weight of 138.00 g/mol.

Molecular Properties

Compound NameCID 174035395
PubChem CID174035395
Molecular FormulaC7H13BNO
Molecular Weight138.00 g/mol
Exact Mass138.11
IUPAC Name—
SMILESC=C(C)/C(N)=C(\C)O[B]C
InChIInChI=1S/C7H13BNO/c1-5(2)7(9)6(3)10-8-4/h1,9H2,2-4H3/b7-6-
InChIKeyRPOHVBCZQVTSPT-SREVYHEPSA-N
XLogP1.44
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500138.00
LogP ≤ 51.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

(3Z)-4-methoxy-2-methylpenta-1,3-dien-3-amine
CID 134468970
(2Z)-3-amino-4-methylpenta-2,4-dien-2-ol
CID 143962844
2,5-dimethyl-4-prop-1-en-2-yl-3H-1,3,2-oxazaborole
CID 173933701
(3Z)-2-methyl-4-methylperoxypenta-1,3-dien-3-amine
CID 143650435

Frequently Asked Questions

What is the IUPAC name of CID 174035395?
The IUPAC name of CID 174035395 (CID 174035395) is not available.
What is the SMILES notation for CID 174035395?
The canonical SMILES for CID 174035395 is C=C(C)/C(N)=C(\C)O[B]C.
What is the InChIKey of CID 174035395?
The InChIKey is RPOHVBCZQVTSPT-SREVYHEPSA-N. The full InChI is InChI=1S/C7H13BNO/c1-5(2)7(9)6(3)10-8-4/h1,9H2,2-4H3/b7-6-.
What are the key properties of CID 174035395?
CID 174035395 has a molecular weight of 138.00 g/mol, XLogP of 1.44, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174035395 is sourced from PubChem (CID 174035395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).