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

C41H33N9O4 — CID 161134864

IUPACbenzene-1,2-diamine;5H-benzimidazolo[1,2-c]quinazolin-6-one;2-(1H-benzimidazol-2-yl)aniline;1H-3,1-benzoxazine-2,4-dione
SMILESNc1ccccc1-c1nc2ccccc2[nH]1.Nc1ccccc1N.O=c1[nH]c2ccccc2c(=O)o1.O=c1[nH]c2ccccc2c2nc3ccccc3n12
InChIInChI=1S/C14H9N3O.C13H11N3.C8H5NO3.C6H8N2/c18-14-16-10-6-2-1-5-9(10)13-15-11-7-3-4-8-12(11)17(13)14;14-10-6-2-1-5-9(10)13-15-11-7-3-4-8-12(11)16-13;10-7-5-3-1-2-4-6(5)9-8(11)12-7;7-5-3-1-2-4-6(5)8/h1-8H,(H,16,18);1-8H,14H2,(H,15,16);1-4H,(H,9,11);1-4H,7-8H2
InChIKeyUMQSYRPKZCTCGW-UHFFFAOYSA-N
MW715.77 g/mol
LogP6.47
Rot. Bonds1

About 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

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 (PubChem CID 161134864) has the molecular formula C41H33N9O4 and a molecular weight of 715.77 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namebenzene-1,2-diamine;5H-benzimidazolo[1,2-c]quinazolin-6-one;2-(1H-benzimidazol-2-yl)aniline;1H-3,1-benzoxazine-2,4-dione
PubChem CID161134864
Molecular FormulaC41H33N9O4
Molecular Weight715.77 g/mol
Exact Mass715.27
IUPAC Namebenzene-1,2-diamine;5H-benzimidazolo[1,2-c]quinazolin-6-one;2-(1H-benzimidazol-2-yl)aniline;1H-3,1-benzoxazine-2,4-dione
SMILESNc1ccccc1-c1nc2ccccc2[nH]1.Nc1ccccc1N.O=c1[nH]c2ccccc2c(=O)o1.O=c1[nH]c2ccccc2c2nc3ccccc3n12
InChIInChI=1S/C14H9N3O.C13H11N3.C8H5NO3.C6H8N2/c18-14-16-10-6-2-1-5-9(10)13-15-11-7-3-4-8-12(11)17(13)14;14-10-6-2-1-5-9(10)13-15-11-7-3-4-8-12(11)16-13;10-7-5-3-1-2-4-6(5)9-8(11)12-7;7-5-3-1-2-4-6(5)8/h1-8H,(H,16,18);1-8H,14H2,(H,15,16);1-4H,(H,9,11);1-4H,7-8H2
InChIKeyUMQSYRPKZCTCGW-UHFFFAOYSA-N
XLogP6.47
TPSA219.97 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds1
Heavy Atoms54
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500715.77
LogP ≤ 56.47
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

acetic acid;5H-benzimidazolo[1,2-c]quinazolin-6-one;ethane
CID 136503539
2-(1H-benzimidazol-2-yl)aniline;dihydrochloride
CID 133057606
3-methyl-5H-benzimidazolo[1,2-c]quinazolin-6-one
CID 146412286
1H-3,1-benzoxazine-2,4-dione;hydrochloride
CID 142025242
6-oxo-5H-benzimidazolo[1,2-c]quinazoline-3-sulfonic acid
CID 123979523
15-amino-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(19),2,4,6,8,12(20),13,15,17-nonaen-11-one
CID 3512510
CID 20700346
CID 20700346
5-(1H-benzimidazol-2-yl)pyrimidine-2,4-diamine
CID 102284104
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
acetamide;acetic acid;hexakis(5H-benzimidazolo[1,2-c]quinazolin-6-one);ethane;methanesulfonamide;methanesulfonic acid;tris(O-methylsulfanyloxyhydroxylamine);bis(trioxidanylsulfanylmethane)
CID 162076593
5-phosphanylbenzimidazolo[1,2-c]quinazolin-6-one
CID 71176384
3-(1H-benzimidazol-2-yl)-6-iodo-8-methylchromen-2-one
CID 17078675

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Nc1ccccc1-c1nc2ccccc2[nH]1.Nc1ccccc1N.O=c1[nH]c2ccccc2c(=O)o1.O=c1[nH]c2ccccc2c2nc3ccccc3n12.
What is the InChIKey of 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?
The InChIKey is UMQSYRPKZCTCGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9N3O.C13H11N3.C8H5NO3.C6H8N2/c18-14-16-10-6-2-1-5-9(10)13-15-11-7-3-4-8-12(11)17(13)14;14-10-6-2-1-5-9(10)13-15-11-7-3-4-8-12(11)16-13;10-7-5-3-1-2-4-6(5)9-8(11)12-7;7-5-3-1-2-4-6(5)8/h1-8H,(H,16,18);1-8H,14H2,(H,15,16);1-4H,(H,9,11);1-4H,7-8H2.
What are the key properties of 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?
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 has a molecular weight of 715.77 g/mol, XLogP of 6.47, 1 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 161134864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).