[(1,3-dimethyl-6-nitro-2-oxobenzimidazol-5-yl)methylideneamino]urea

C11H12N6O4 — CID 168533159

IUPAC[(1,3-dimethyl-6-nitro-2-oxobenzimidazol-5-yl)methylideneamino]urea
SMILESCn1c(=O)n(C)c2cc([N+](=O)[O-])c(C=NNC(N)=O)cc21
InChIInChI=1S/C11H12N6O4/c1-15-8-3-6(5-13-14-10(12)18)7(17(20)21)4-9(8)16(2)11(15)19/h3-5H,1-2H3,(H3,12,14,18)
InChIKeySBJQYNIYVNOMIK-UHFFFAOYSA-N
MW292.26 g/mol
LogP-0.21
Rot. Bonds3

About [(1,3-dimethyl-6-nitro-2-oxobenzimidazol-5-yl)methylideneamino]urea

[(1,3-dimethyl-6-nitro-2-oxobenzimidazol-5-yl)methylideneamino]urea (PubChem CID 168533159) has the molecular formula C11H12N6O4 and a molecular weight of 292.26 g/mol. Its IUPAC name is [(1,3-dimethyl-6-nitro-2-oxobenzimidazol-5-yl)methylideneamino]urea.

Molecular Properties

Compound Name[(1,3-dimethyl-6-nitro-2-oxobenzimidazol-5-yl)methylideneamino]urea
PubChem CID168533159
Molecular FormulaC11H12N6O4
Molecular Weight292.26 g/mol
Exact Mass292.09
IUPAC Name[(1,3-dimethyl-6-nitro-2-oxobenzimidazol-5-yl)methylideneamino]urea
SMILESCn1c(=O)n(C)c2cc([N+](=O)[O-])c(C=NNC(N)=O)cc21
InChIInChI=1S/C11H12N6O4/c1-15-8-3-6(5-13-14-10(12)18)7(17(20)21)4-9(8)16(2)11(15)19/h3-5H,1-2H3,(H3,12,14,18)
InChIKeySBJQYNIYVNOMIK-UHFFFAOYSA-N
XLogP-0.21
TPSA137.55 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.26
LogP ≤ 5-0.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[(2-nitrophenyl)methylideneamino](13C)urea
CID 57370038
[(E)-[2-[oxido(oxo)(15N)(15N)azaniumyl]phenyl](113C)methylideneamino]urea
CID 155903854
methyl 2-[4-[(carbamoylhydrazinylidene)methyl]-2-methoxy-5-nitrophenoxy]acetate
CID 168533162
[(3,4-dinitrophenyl)methylideneamino]urea
CID 168533904
[(2-iodo-3-nitrophenyl)methylideneamino]urea
CID 168533662
[(Z)-(4-methoxy-3-nitrophenyl)methylideneamino]urea
CID 71670048
N-[4-[(carbamoylhydrazinylidene)methyl]-2-nitrophenyl]acetamide
CID 168533920
[(E)-(3-bromo-2-hydroxy-5-nitrophenyl)methylideneamino]urea
CID 135504406
2-[(carbamoylhydrazinylidene)methyl]-5-nitrobenzoic acid
CID 168532409
N-[(4,5-dimethoxy-2-nitrophenyl)methylideneamino]-4-nitrobenzamide
CID 3623304
N-[(4,5-dimethoxy-2-nitrophenyl)methylideneamino]-4-methoxybenzamide
CID 4631028
N-[(Z)-(4,5-dimethoxy-2-nitrophenyl)methylideneamino]-4-methoxybenzamide
CID 6169330

Frequently Asked Questions

What is the IUPAC name of [(1,3-dimethyl-6-nitro-2-oxobenzimidazol-5-yl)methylideneamino]urea?
The IUPAC name of [(1,3-dimethyl-6-nitro-2-oxobenzimidazol-5-yl)methylideneamino]urea (CID 168533159) is [(1,3-dimethyl-6-nitro-2-oxobenzimidazol-5-yl)methylideneamino]urea.
What is the SMILES notation for [(1,3-dimethyl-6-nitro-2-oxobenzimidazol-5-yl)methylideneamino]urea?
The canonical SMILES for [(1,3-dimethyl-6-nitro-2-oxobenzimidazol-5-yl)methylideneamino]urea is Cn1c(=O)n(C)c2cc([N+](=O)[O-])c(C=NNC(N)=O)cc21.
What is the InChIKey of [(1,3-dimethyl-6-nitro-2-oxobenzimidazol-5-yl)methylideneamino]urea?
The InChIKey is SBJQYNIYVNOMIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N6O4/c1-15-8-3-6(5-13-14-10(12)18)7(17(20)21)4-9(8)16(2)11(15)19/h3-5H,1-2H3,(H3,12,14,18).
What are the key properties of [(1,3-dimethyl-6-nitro-2-oxobenzimidazol-5-yl)methylideneamino]urea?
[(1,3-dimethyl-6-nitro-2-oxobenzimidazol-5-yl)methylideneamino]urea has a molecular weight of 292.26 g/mol, XLogP of -0.21, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1,3-dimethyl-6-nitro-2-oxobenzimidazol-5-yl)methylideneamino]urea is sourced from PubChem (CID 168533159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).