CID 136649677

C9H15BN2O5 — CID 136649677

IUPAC—
SMILESC/N=N/C(C(=O)OC)=C(O)CC(=O)OC.[2H]C[B]
InChIInChI=1S/C8H12N2O5.CH3B/c1-9-10-7(8(13)15-3)5(11)4-6(12)14-2;1-2/h11H,4H2,1-3H3;1H3/b7-5?,10-9+;/i;1D
InChIKeyHTTOUFITQULPOX-NABSQHBESA-N
MW243.05 g/mol
LogP0.78
Rot. Bonds4

About CID 136649677

CID 136649677 (PubChem CID 136649677) has the molecular formula C9H15BN2O5 and a molecular weight of 243.05 g/mol.

Molecular Properties

Compound NameCID 136649677
PubChem CID136649677
Molecular FormulaC9H15BN2O5
Molecular Weight243.05 g/mol
Exact Mass243.11
IUPAC Name—
SMILESC/N=N/C(C(=O)OC)=C(O)CC(=O)OC.[2H]C[B]
InChIInChI=1S/C8H12N2O5.CH3B/c1-9-10-7(8(13)15-3)5(11)4-6(12)14-2;1-2/h11H,4H2,1-3H3;1H3/b7-5?,10-9+;/i;1D
InChIKeyHTTOUFITQULPOX-NABSQHBESA-N
XLogP0.78
TPSA97.55 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.05
LogP ≤ 50.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

dimethyl (E)-3-hydroxy-2-[(2-methoxyphenyl)diazenyl]pent-2-enedioate
CID 135740174
dimethyl (E)-3-hydroxy-2-[(3-methoxyphenyl)diazenyl]pent-2-enedioate
CID 137177101
methyl 3-hydroxy-4-nitroso-5-oxohex-3-enoate
CID 147676941
dimethyl (E)-2-[(2-fluoro-6-methylphenyl)diazenyl]-3-hydroxypent-2-enedioate
CID 167062270
dimethyl (Z)-3-hydroxy-2-[[2-(trifluoromethyl)phenyl]diazenyl]pent-2-enedioate
CID 135478111
dimethyl (E)-3-hydroxy-2-[(2-methoxy-6-methylphenyl)diazenyl]pent-2-enedioate
CID 167062273
dimethyl (2E)-2-methoxyiminobutanedioate
CID 5365394
CID 87726616
CID 87726616
methyl (Z)-3-hydroxy-2-phenyldiazenylpent-2-enoate
CID 135448457
ethane;3-methoxy-3-oxopropanoic acid
CID 91567189
(Z)-4-hydroxy-6-methoxy-5-nitroso-6-oxohex-4-enoic acid
CID 135431326
dimethyl propanedioate;methanesulfonic acid
CID 172769091

Frequently Asked Questions

What is the IUPAC name of CID 136649677?
The IUPAC name of CID 136649677 (CID 136649677) is not available.
What is the SMILES notation for CID 136649677?
The canonical SMILES for CID 136649677 is C/N=N/C(C(=O)OC)=C(O)CC(=O)OC.[2H]C[B].
What is the InChIKey of CID 136649677?
The InChIKey is HTTOUFITQULPOX-NABSQHBESA-N. The full InChI is InChI=1S/C8H12N2O5.CH3B/c1-9-10-7(8(13)15-3)5(11)4-6(12)14-2;1-2/h11H,4H2,1-3H3;1H3/b7-5?,10-9+;/i;1D.
What are the key properties of CID 136649677?
CID 136649677 has a molecular weight of 243.05 g/mol, XLogP of 0.78, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 136649677 is sourced from PubChem (CID 136649677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).