CID 154529602

C11H12AlNO3 — CID 154529602

IUPAC—
SMILESCc1ccccc1C(=O)CCC([Al])[N+](=O)[O-]
InChIInChI=1S/C11H12NO3.Al/c1-9-5-2-3-6-10(9)11(13)7-4-8-12(14)15;/h2-3,5-6,8H,4,7H2,1H3;
InChIKeyNFIAZPDTJRHXNA-UHFFFAOYSA-N
MW233.20 g/mol
LogP1.73
Rot. Bonds5

About CID 154529602

CID 154529602 (PubChem CID 154529602) has the molecular formula C11H12AlNO3 and a molecular weight of 233.20 g/mol.

Molecular Properties

Compound NameCID 154529602
PubChem CID154529602
Molecular FormulaC11H12AlNO3
Molecular Weight233.20 g/mol
Exact Mass233.06
IUPAC Name—
SMILESCc1ccccc1C(=O)CCC([Al])[N+](=O)[O-]
InChIInChI=1S/C11H12NO3.Al/c1-9-5-2-3-6-10(9)11(13)7-4-8-12(14)15;/h2-3,5-6,8H,4,7H2,1H3;
InChIKeyNFIAZPDTJRHXNA-UHFFFAOYSA-N
XLogP1.73
TPSA60.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.20
LogP ≤ 51.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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5-methyl-1-(2-methylphenyl)hexane-1,4-dione
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1-(2-methylphenyl)-3-propan-2-yloxypropan-1-one
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[2-(4,4-dinitrooxybutanoyl)phenyl] acetate
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CID 24726897
1-(2-methylphenyl)undecan-1-one
CID 63409592
1-(2-methylphenyl)nonan-1-one
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1-(2,3-dimethylphenyl)-4-methylpentan-1-one
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ethyl 4-(2-methylphenyl)-4-oxobutanoate
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Frequently Asked Questions

What is the IUPAC name of CID 154529602?
The IUPAC name of CID 154529602 (CID 154529602) is not available.
What is the SMILES notation for CID 154529602?
The canonical SMILES for CID 154529602 is Cc1ccccc1C(=O)CCC([Al])[N+](=O)[O-].
What is the InChIKey of CID 154529602?
The InChIKey is NFIAZPDTJRHXNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12NO3.Al/c1-9-5-2-3-6-10(9)11(13)7-4-8-12(14)15;/h2-3,5-6,8H,4,7H2,1H3;.
What are the key properties of CID 154529602?
CID 154529602 has a molecular weight of 233.20 g/mol, XLogP of 1.73, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 154529602 is sourced from PubChem (CID 154529602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).