CID 153400749

C7H12BNO — CID 153400749

IUPAC—
SMILES[B]C/C(C)=C\C=C/NOC
InChIInChI=1S/C7H12BNO/c1-7(6-8)4-3-5-9-10-2/h3-5,9H,6H2,1-2H3/b5-3-,7-4-
InChIKeyJTMYZOTWBLCJPO-XDYPTIOJSA-N
MW136.99 g/mol
LogP1.18
Rot. Bonds4

About CID 153400749

CID 153400749 (PubChem CID 153400749) has the molecular formula C7H12BNO and a molecular weight of 136.99 g/mol.

Molecular Properties

Compound NameCID 153400749
PubChem CID153400749
Molecular FormulaC7H12BNO
Molecular Weight136.99 g/mol
Exact Mass137.10
IUPAC Name—
SMILES[B]C/C(C)=C\C=C/NOC
InChIInChI=1S/C7H12BNO/c1-7(6-8)4-3-5-9-10-2/h3-5,9H,6H2,1-2H3/b5-3-,7-4-
InChIKeyJTMYZOTWBLCJPO-XDYPTIOJSA-N
XLogP1.18
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500136.99
LogP ≤ 51.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze CID 153400749 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(methoxyamino)prop-2-en-1-ol
CID 57086072
CID 90784675
CID 90784675
(Z,3E)-3-ethylidene-N-methoxybut-1-ene-1,4-diamine
CID 142870254
CID 89383615
CID 89383615
1-methoxy-4,6-dimethylhepta-1,3-diene
CID 123970131
(2E,4E,6E)-1,8-dichloro-2,7-dimethylocta-2,4,6-triene
CID 58098457
(1E,3Z)-4-methyl-N-propan-2-ylocta-1,3-dien-1-amine
CID 144585252
CID 142476100
CID 142476100
[(2Z,4Z)-2-methylhexa-2,4-dienyl] formate
CID 145290933
methyl (2Z)-5-methylhexa-2,4-dienoate
CID 23246793
3-chloro-N-methoxy-2-methylprop-2-en-1-amine
CID 106437820
bis[(methoxyamino)oxy]methane
CID 160989408

Frequently Asked Questions

What is the IUPAC name of CID 153400749?
The IUPAC name of CID 153400749 (CID 153400749) is not available.
What is the SMILES notation for CID 153400749?
The canonical SMILES for CID 153400749 is [B]C/C(C)=C\C=C/NOC.
What is the InChIKey of CID 153400749?
The InChIKey is JTMYZOTWBLCJPO-XDYPTIOJSA-N. The full InChI is InChI=1S/C7H12BNO/c1-7(6-8)4-3-5-9-10-2/h3-5,9H,6H2,1-2H3/b5-3-,7-4-.
What are the key properties of CID 153400749?
CID 153400749 has a molecular weight of 136.99 g/mol, XLogP of 1.18, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 153400749 is sourced from PubChem (CID 153400749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).