acetic acid;5H-benzimidazolo[1,2-c]quinazolin-6-one;ethane

C20H25N3O3 — CID 136503539

IUPACacetic acid;5H-benzimidazolo[1,2-c]quinazolin-6-one;ethane
SMILESCC.CC.CC(=O)O.O=c1[nH]c2ccccc2c2nc3ccccc3n12
InChIInChI=1S/C14H9N3O.C2H4O2.2C2H6/c18-14-16-10-6-2-1-5-9(10)13-15-11-7-3-4-8-12(11)17(13)14;1-2(3)4;2*1-2/h1-8H,(H,16,18);1H3,(H,3,4);2*1-2H3
InChIKeyPHLLEFROHIYRFM-UHFFFAOYSA-N
MW355.44 g/mol
LogP4.47
Rot. Bonds

About acetic acid;5H-benzimidazolo[1,2-c]quinazolin-6-one;ethane

acetic acid;5H-benzimidazolo[1,2-c]quinazolin-6-one;ethane (PubChem CID 136503539) has the molecular formula C20H25N3O3 and a molecular weight of 355.44 g/mol. Its IUPAC name is acetic acid;5H-benzimidazolo[1,2-c]quinazolin-6-one;ethane.

Molecular Properties

Compound Nameacetic acid;5H-benzimidazolo[1,2-c]quinazolin-6-one;ethane
PubChem CID136503539
Molecular FormulaC20H25N3O3
Molecular Weight355.44 g/mol
Exact Mass355.19
IUPAC Nameacetic acid;5H-benzimidazolo[1,2-c]quinazolin-6-one;ethane
SMILESCC.CC.CC(=O)O.O=c1[nH]c2ccccc2c2nc3ccccc3n12
InChIInChI=1S/C14H9N3O.C2H4O2.2C2H6/c18-14-16-10-6-2-1-5-9(10)13-15-11-7-3-4-8-12(11)17(13)14;1-2(3)4;2*1-2/h1-8H,(H,16,18);1H3,(H,3,4);2*1-2H3
InChIKeyPHLLEFROHIYRFM-UHFFFAOYSA-N
XLogP4.47
TPSA87.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.44
LogP ≤ 54.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

acetamide;acetic acid;hexakis(5H-benzimidazolo[1,2-c]quinazolin-6-one);ethane;methanesulfonamide;methanesulfonic acid;tris(O-methylsulfanyloxyhydroxylamine);bis(trioxidanylsulfanylmethane)
CID 162076593
3-methyl-5H-benzimidazolo[1,2-c]quinazolin-6-one
CID 146412286
6-oxo-5H-benzimidazolo[1,2-c]quinazoline-3-sulfonic acid
CID 123979523
ethane;5H-quinoxalino[2,1-b]quinazoline-6,12-dione
CID 156863175
benzene-1,2-diamine;5H-benzimidazolo[1,2-c]quinazolin-6-one;2-(1H-benzimidazol-2-yl)aniline;1H-3,1-benzoxazine-2,4-dione
CID 161134864
2,9,27-triazaheptacyclo[15.11.0.02,10.03,8.011,16.020,28.021,26]octacosa-1(17),3,5,7,9,11,13,15,18,20(28),21,23,25-tridecaene
CID 90432306
3,10,25-triazaheptacyclo[15.11.0.02,10.04,9.011,16.018,26.019,24]octacosa-1(17),2,4,6,8,11,13,15,18(26),19,21,23,27-tridecaene
CID 90432144
ethane;7,14,25,32-tetrazaundecacyclo[21.13.2.22,5.03,19.04,16.06,14.08,13.020,37.024,32.026,31.034,38]tetraconta-1(36),2,4,6,8,10,12,16,18,20(37),21,23(38),24,26,28,30,34,39-octadecaene-15,33-dione
CID 90702606
3-phenyl-6H-[1,2,4]triazolo[4,3-c]quinazolin-5-one
CID 135518105
11-oxo-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(20),2,4,6,8,12,14,16,18-nonaene-17-carboxylic acid
CID 3467590
5-phosphanylbenzimidazolo[1,2-c]quinazolin-6-one
CID 71176384
acetic acid;3-pentyl-1H-quinazoline-2,4-dione
CID 67872693

Frequently Asked Questions

What is the IUPAC name of acetic acid;5H-benzimidazolo[1,2-c]quinazolin-6-one;ethane?
The IUPAC name of acetic acid;5H-benzimidazolo[1,2-c]quinazolin-6-one;ethane (CID 136503539) is acetic acid;5H-benzimidazolo[1,2-c]quinazolin-6-one;ethane.
What is the SMILES notation for acetic acid;5H-benzimidazolo[1,2-c]quinazolin-6-one;ethane?
The canonical SMILES for acetic acid;5H-benzimidazolo[1,2-c]quinazolin-6-one;ethane is CC.CC.CC(=O)O.O=c1[nH]c2ccccc2c2nc3ccccc3n12.
What is the InChIKey of acetic acid;5H-benzimidazolo[1,2-c]quinazolin-6-one;ethane?
The InChIKey is PHLLEFROHIYRFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9N3O.C2H4O2.2C2H6/c18-14-16-10-6-2-1-5-9(10)13-15-11-7-3-4-8-12(11)17(13)14;1-2(3)4;2*1-2/h1-8H,(H,16,18);1H3,(H,3,4);2*1-2H3.
What are the key properties of acetic acid;5H-benzimidazolo[1,2-c]quinazolin-6-one;ethane?
acetic acid;5H-benzimidazolo[1,2-c]quinazolin-6-one;ethane has a molecular weight of 355.44 g/mol, XLogP of 4.47, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;5H-benzimidazolo[1,2-c]quinazolin-6-one;ethane is sourced from PubChem (CID 136503539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).