acetic acid;di(imidazol-1-yl)methanone;bis(3,5-dimethyl-1,2-oxazole);hydroxylamine;1-imidazol-1-ylethanone;pentane-2,4-dione;propan-2-one

C32H47N9O10 — CID 158804922

IUPACacetic acid;di(imidazol-1-yl)methanone;bis(3,5-dimethyl-1,2-oxazole);hydroxylamine;1-imidazol-1-ylethanone;pentane-2,4-dione;propan-2-one
SMILESCC(=O)CC(C)=O.CC(=O)O.CC(=O)n1ccnc1.CC(C)=O.Cc1cc(C)on1.Cc1cc(C)on1.NO.O=C(n1ccnc1)n1ccnc1
InChIInChI=1S/C7H6N4O.C5H6N2O.2C5H7NO.C5H8O2.C3H6O.C2H4O2.H3NO/c12-7(10-3-1-8-5-10)11-4-2-9-6-11;1-5(8)7-3-2-6-4-7;2*1-4-3-5(2)7-6-4;1-4(6)3-5(2)7;1-3(2)4;1-2(3)4;1-2/h1-6H;2-4H,1H3;2*3H,1-2H3;3H2,1-2H3;1-2H3;1H3,(H,3,4);2H,1H2
InChIKeyPIRMFXGKKARDDK-UHFFFAOYSA-N
MW717.78 g/mol
LogP4.30
Rot. Bonds2

About acetic acid;di(imidazol-1-yl)methanone;bis(3,5-dimethyl-1,2-oxazole);hydroxylamine;1-imidazol-1-ylethanone;pentane-2,4-dione;propan-2-one

acetic acid;di(imidazol-1-yl)methanone;bis(3,5-dimethyl-1,2-oxazole);hydroxylamine;1-imidazol-1-ylethanone;pentane-2,4-dione;propan-2-one (PubChem CID 158804922) has the molecular formula C32H47N9O10 and a molecular weight of 717.78 g/mol. Its IUPAC name is acetic acid;di(imidazol-1-yl)methanone;bis(3,5-dimethyl-1,2-oxazole);hydroxylamine;1-imidazol-1-ylethanone;pentane-2,4-dione;propan-2-one.

Molecular Properties

Compound Nameacetic acid;di(imidazol-1-yl)methanone;bis(3,5-dimethyl-1,2-oxazole);hydroxylamine;1-imidazol-1-ylethanone;pentane-2,4-dione;propan-2-one
PubChem CID158804922
Molecular FormulaC32H47N9O10
Molecular Weight717.78 g/mol
Exact Mass717.34
IUPAC Nameacetic acid;di(imidazol-1-yl)methanone;bis(3,5-dimethyl-1,2-oxazole);hydroxylamine;1-imidazol-1-ylethanone;pentane-2,4-dione;propan-2-one
SMILESCC(=O)CC(C)=O.CC(=O)O.CC(=O)n1ccnc1.CC(C)=O.Cc1cc(C)on1.Cc1cc(C)on1.NO.O=C(n1ccnc1)n1ccnc1
InChIInChI=1S/C7H6N4O.C5H6N2O.2C5H7NO.C5H8O2.C3H6O.C2H4O2.H3NO/c12-7(10-3-1-8-5-10)11-4-2-9-6-11;1-5(8)7-3-2-6-4-7;2*1-4-3-5(2)7-6-4;1-4(6)3-5(2)7;1-3(2)4;1-2(3)4;1-2/h1-6H;2-4H,1H3;2*3H,1-2H3;3H2,1-2H3;1-2H3;1H3,(H,3,4);2H,1H2
InChIKeyPIRMFXGKKARDDK-UHFFFAOYSA-N
XLogP4.30
TPSA274.42 Ų
H-Bond Donors3
H-Bond Acceptors18
Rotatable Bonds2
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500717.78
LogP ≤ 54.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of acetic acid;di(imidazol-1-yl)methanone;bis(3,5-dimethyl-1,2-oxazole);hydroxylamine;1-imidazol-1-ylethanone;pentane-2,4-dione;propan-2-one?
The IUPAC name of acetic acid;di(imidazol-1-yl)methanone;bis(3,5-dimethyl-1,2-oxazole);hydroxylamine;1-imidazol-1-ylethanone;pentane-2,4-dione;propan-2-one (CID 158804922) is acetic acid;di(imidazol-1-yl)methanone;bis(3,5-dimethyl-1,2-oxazole);hydroxylamine;1-imidazol-1-ylethanone;pentane-2,4-dione;propan-2-one.
What is the SMILES notation for acetic acid;di(imidazol-1-yl)methanone;bis(3,5-dimethyl-1,2-oxazole);hydroxylamine;1-imidazol-1-ylethanone;pentane-2,4-dione;propan-2-one?
The canonical SMILES for acetic acid;di(imidazol-1-yl)methanone;bis(3,5-dimethyl-1,2-oxazole);hydroxylamine;1-imidazol-1-ylethanone;pentane-2,4-dione;propan-2-one is CC(=O)CC(C)=O.CC(=O)O.CC(=O)n1ccnc1.CC(C)=O.Cc1cc(C)on1.Cc1cc(C)on1.NO.O=C(n1ccnc1)n1ccnc1.
What is the InChIKey of acetic acid;di(imidazol-1-yl)methanone;bis(3,5-dimethyl-1,2-oxazole);hydroxylamine;1-imidazol-1-ylethanone;pentane-2,4-dione;propan-2-one?
The InChIKey is PIRMFXGKKARDDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6N4O.C5H6N2O.2C5H7NO.C5H8O2.C3H6O.C2H4O2.H3NO/c12-7(10-3-1-8-5-10)11-4-2-9-6-11;1-5(8)7-3-2-6-4-7;2*1-4-3-5(2)7-6-4;1-4(6)3-5(2)7;1-3(2)4;1-2(3)4;1-2/h1-6H;2-4H,1H3;2*3H,1-2H3;3H2,1-2H3;1-2H3;1H3,(H,3,4);2H,1H2.
What are the key properties of acetic acid;di(imidazol-1-yl)methanone;bis(3,5-dimethyl-1,2-oxazole);hydroxylamine;1-imidazol-1-ylethanone;pentane-2,4-dione;propan-2-one?
acetic acid;di(imidazol-1-yl)methanone;bis(3,5-dimethyl-1,2-oxazole);hydroxylamine;1-imidazol-1-ylethanone;pentane-2,4-dione;propan-2-one has a molecular weight of 717.78 g/mol, XLogP of 4.30, 2 rotatable bonds, 3 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;di(imidazol-1-yl)methanone;bis(3,5-dimethyl-1,2-oxazole);hydroxylamine;1-imidazol-1-ylethanone;pentane-2,4-dione;propan-2-one is sourced from PubChem (CID 158804922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).