2-(1,5-dioxo-2H-2,4-benzodiazepin-3-yl)-1,1-dimethylguanidine

C12H13N5O2 — CID 164889015

IUPAC2-(1,5-dioxo-2H-2,4-benzodiazepin-3-yl)-1,1-dimethylguanidine
SMILESCN(C)/C(N)=N/c1nc(=O)c2ccccc2c(=O)[nH]1
InChIInChI=1S/C12H13N5O2/c1-17(2)11(13)16-12-14-9(18)7-5-3-4-6-8(7)10(19)15-12/h3-6H,1-2H3,(H3,13,14,15,16,18,19)
InChIKeyHPVFDNDWVFFGLF-UHFFFAOYSA-N
MW259.27 g/mol
LogP-0.21
Rot. Bonds1

About 2-(1,5-dioxo-2H-2,4-benzodiazepin-3-yl)-1,1-dimethylguanidine

2-(1,5-dioxo-2H-2,4-benzodiazepin-3-yl)-1,1-dimethylguanidine (PubChem CID 164889015) has the molecular formula C12H13N5O2 and a molecular weight of 259.27 g/mol. Its IUPAC name is 2-(1,5-dioxo-2H-2,4-benzodiazepin-3-yl)-1,1-dimethylguanidine.

Molecular Properties

Compound Name2-(1,5-dioxo-2H-2,4-benzodiazepin-3-yl)-1,1-dimethylguanidine
PubChem CID164889015
Molecular FormulaC12H13N5O2
Molecular Weight259.27 g/mol
Exact Mass259.11
IUPAC Name2-(1,5-dioxo-2H-2,4-benzodiazepin-3-yl)-1,1-dimethylguanidine
SMILESCN(C)/C(N)=N/c1nc(=O)c2ccccc2c(=O)[nH]1
InChIInChI=1S/C12H13N5O2/c1-17(2)11(13)16-12-14-9(18)7-5-3-4-6-8(7)10(19)15-12/h3-6H,1-2H3,(H3,13,14,15,16,18,19)
InChIKeyHPVFDNDWVFFGLF-UHFFFAOYSA-N
XLogP-0.21
TPSA104.44 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.27
LogP ≤ 5-0.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

2-(4-oxo-3H-quinazolin-2-yl)-1-phenylguanidine
CID 135994268
(Z)-4-oxo-4-[[N'-(4-oxo-3H-quinazolin-2-yl)carbamimidoyl]amino]but-2-enoic acid
CID 135883926
2-(6-chloro-4-oxo-3H-quinazolin-2-yl)guanidine
CID 135447322
N,N-dimethyl-1-oxo-2H-isoquinoline-3-carboxamide
CID 47120487
(4-oxo-3H-quinazolin-2-yl)methyl N'-phenylcarbamimidothioate
CID 135729671
3-[(2-hydroxy-1H-indol-3-yl)diazenyl]-6-methyl-4H-1,2,4-triazin-5-one
CID 135455472
N,N-dimethyl-2-[(4-oxo-3H-quinazolin-2-yl)amino]acetamide
CID 137264056
2-[[10-[[[amino(dimethylamino)methylidene]hydrazinylidene]methyl]anthracen-9-yl]methylideneamino]-1,1-dimethylguanidine;dihydroiodide
CID 173435898
1,1-dimethyl-2-[4-(4-phenylphenyl)pyrimidin-2-yl]guanidine
CID 139953901
(4-oxo-3H-quinazolin-2-yl)methyl N'-(2-methoxyethyl)carbamimidothioate
CID 135729720
1,2-dichlorobenzene;1,1-dimethylurea
CID 161139113
2-(4-oxo-3H-quinazolin-2-yl)-3H-quinazolin-4-one
CID 135465251

Frequently Asked Questions

What is the IUPAC name of 2-(1,5-dioxo-2H-2,4-benzodiazepin-3-yl)-1,1-dimethylguanidine?
The IUPAC name of 2-(1,5-dioxo-2H-2,4-benzodiazepin-3-yl)-1,1-dimethylguanidine (CID 164889015) is 2-(1,5-dioxo-2H-2,4-benzodiazepin-3-yl)-1,1-dimethylguanidine.
What is the SMILES notation for 2-(1,5-dioxo-2H-2,4-benzodiazepin-3-yl)-1,1-dimethylguanidine?
The canonical SMILES for 2-(1,5-dioxo-2H-2,4-benzodiazepin-3-yl)-1,1-dimethylguanidine is CN(C)/C(N)=N/c1nc(=O)c2ccccc2c(=O)[nH]1.
What is the InChIKey of 2-(1,5-dioxo-2H-2,4-benzodiazepin-3-yl)-1,1-dimethylguanidine?
The InChIKey is HPVFDNDWVFFGLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N5O2/c1-17(2)11(13)16-12-14-9(18)7-5-3-4-6-8(7)10(19)15-12/h3-6H,1-2H3,(H3,13,14,15,16,18,19).
What are the key properties of 2-(1,5-dioxo-2H-2,4-benzodiazepin-3-yl)-1,1-dimethylguanidine?
2-(1,5-dioxo-2H-2,4-benzodiazepin-3-yl)-1,1-dimethylguanidine has a molecular weight of 259.27 g/mol, XLogP of -0.21, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,5-dioxo-2H-2,4-benzodiazepin-3-yl)-1,1-dimethylguanidine is sourced from PubChem (CID 164889015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).