CID 174012779

C11H15BN2O3 — CID 174012779

IUPAC—
SMILES[B]C1=CC(=O)N(CCCC[C@H](N)C(C)=O)C1=O
InChIInChI=1S/C11H15BN2O3/c1-7(15)9(13)4-2-3-5-14-10(16)6-8(12)11(14)17/h6,9H,2-5,13H2,1H3/t9-/m0/s1
InChIKeyVHQDHFFYRMOLHX-VIFPVBQESA-N
MW234.06 g/mol
LogP-0.51
Rot. Bonds6

About CID 174012779

CID 174012779 (PubChem CID 174012779) has the molecular formula C11H15BN2O3 and a molecular weight of 234.06 g/mol.

Molecular Properties

Compound NameCID 174012779
PubChem CID174012779
Molecular FormulaC11H15BN2O3
Molecular Weight234.06 g/mol
Exact Mass234.12
IUPAC Name—
SMILES[B]C1=CC(=O)N(CCCC[C@H](N)C(C)=O)C1=O
InChIInChI=1S/C11H15BN2O3/c1-7(15)9(13)4-2-3-5-14-10(16)6-8(12)11(14)17/h6,9H,2-5,13H2,1H3/t9-/m0/s1
InChIKeyVHQDHFFYRMOLHX-VIFPVBQESA-N
XLogP-0.51
TPSA80.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.06
LogP ≤ 5-0.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

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4-(3-methyl-2,5-dioxopyrrol-1-yl)butanamide
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1-[4-[[(4S)-4-amino-5-oxohexyl]amino]-3-oxobutyl]pyrrole-2,5-dione
CID 121290189
3-aminooctan-2-one;hydrochloride
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3,7-diaminoheptan-2-one;dihydrochloride
CID 12769839
2-(5-bromo-6-oxoheptyl)isoindole-1,3-dione
CID 89147876
3-amino-6,6-dihydroxyhexan-2-one
CID 91613059
(2S)-2-amino-6-(3-methyl-5-oxo-1,2,4-oxadiazol-2-yl)hexanoic acid
CID 15551270
2-(diaminomethylideneamino)-7-(3-methylsulfanyl-2,5-dioxopyrrol-1-yl)heptanoic acid
CID 158539049
6-(2,5-dioxopyrrol-1-yl)-2-methylhexanamide
CID 68727226
(3S)-3-aminoundecane-2,9-dione
CID 148839673

Frequently Asked Questions

What is the IUPAC name of CID 174012779?
The IUPAC name of CID 174012779 (CID 174012779) is not available.
What is the SMILES notation for CID 174012779?
The canonical SMILES for CID 174012779 is [B]C1=CC(=O)N(CCCC[C@H](N)C(C)=O)C1=O.
What is the InChIKey of CID 174012779?
The InChIKey is VHQDHFFYRMOLHX-VIFPVBQESA-N. The full InChI is InChI=1S/C11H15BN2O3/c1-7(15)9(13)4-2-3-5-14-10(16)6-8(12)11(14)17/h6,9H,2-5,13H2,1H3/t9-/m0/s1.
What are the key properties of CID 174012779?
CID 174012779 has a molecular weight of 234.06 g/mol, XLogP of -0.51, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174012779 is sourced from PubChem (CID 174012779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).