acetic acid;2-[(E)-(3,5-dinitrophenyl)methylideneamino]guanidine

C10H12N6O6 — CID 89145272

IUPACacetic acid;2-[(E)-(3,5-dinitrophenyl)methylideneamino]guanidine
SMILESCC(=O)O.NC(N)=N/N=C/c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1
InChIInChI=1S/C8H8N6O4.C2H4O2/c9-8(10)12-11-4-5-1-6(13(15)16)3-7(2-5)14(17)18;1-2(3)4/h1-4H,(H4,9,10,12);1H3,(H,3,4)/b11-4+;
InChIKeyWTCDAYQCMHHYKW-SODSUQDMSA-N
MW312.24 g/mol
LogP0.20
Rot. Bonds4

About acetic acid;2-[(E)-(3,5-dinitrophenyl)methylideneamino]guanidine

acetic acid;2-[(E)-(3,5-dinitrophenyl)methylideneamino]guanidine (PubChem CID 89145272) has the molecular formula C10H12N6O6 and a molecular weight of 312.24 g/mol. Its IUPAC name is acetic acid;2-[(E)-(3,5-dinitrophenyl)methylideneamino]guanidine.

Molecular Properties

Compound Nameacetic acid;2-[(E)-(3,5-dinitrophenyl)methylideneamino]guanidine
PubChem CID89145272
Molecular FormulaC10H12N6O6
Molecular Weight312.24 g/mol
Exact Mass312.08
IUPAC Nameacetic acid;2-[(E)-(3,5-dinitrophenyl)methylideneamino]guanidine
SMILESCC(=O)O.NC(N)=N/N=C/c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1
InChIInChI=1S/C8H8N6O4.C2H4O2/c9-8(10)12-11-4-5-1-6(13(15)16)3-7(2-5)14(17)18;1-2(3)4/h1-4H,(H4,9,10,12);1H3,(H,3,4)/b11-4+;
InChIKeyWTCDAYQCMHHYKW-SODSUQDMSA-N
XLogP0.20
TPSA200.34 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.24
LogP ≤ 50.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', '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-[(3-iodo-5-nitrophenyl)methylideneamino]guanidine
CID 168592777
acetic acid;2-[(E)-(4-bromo-3-nitrophenyl)methylideneamino]guanidine
CID 87175667
acetic acid;2-[(E)-(2-bromo-5-chloro-3-nitrophenyl)methylideneamino]guanidine
CID 87175720
N-[(3-nitrophenyl)methylideneamino]propan-2-imine
CID 778583
2-[(3-bromo-4-hydroxy-5-nitrophenyl)methylideneamino]guanidine
CID 168592594
acetic acid;2-[(2-fluoro-6-nitrophenyl)methylideneamino]guanidine
CID 146217275
2-[(2-chloro-5-nitrophenyl)methylideneamino]guanidine
CID 66841899
2-[(2-methoxy-5-nitrophenyl)methylideneamino]guanidine
CID 70180753
3-[(diaminomethylidenehydrazinylidene)methyl]-5-methoxybenzoic acid
CID 168592799
N'-[(4-nitrophenyl)methylideneamino]benzenecarboximidamide
CID 70171064
4-[(Z)-(diaminomethylidenehydrazinylidene)methyl]benzoic acid
CID 5356929
2-[(E)-(4-methoxy-3-nitrophenyl)methylideneamino]guanidine;hydrochloride
CID 118705656

Frequently Asked Questions

What is the IUPAC name of acetic acid;2-[(E)-(3,5-dinitrophenyl)methylideneamino]guanidine?
The IUPAC name of acetic acid;2-[(E)-(3,5-dinitrophenyl)methylideneamino]guanidine (CID 89145272) is acetic acid;2-[(E)-(3,5-dinitrophenyl)methylideneamino]guanidine.
What is the SMILES notation for acetic acid;2-[(E)-(3,5-dinitrophenyl)methylideneamino]guanidine?
The canonical SMILES for acetic acid;2-[(E)-(3,5-dinitrophenyl)methylideneamino]guanidine is CC(=O)O.NC(N)=N/N=C/c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1.
What is the InChIKey of acetic acid;2-[(E)-(3,5-dinitrophenyl)methylideneamino]guanidine?
The InChIKey is WTCDAYQCMHHYKW-SODSUQDMSA-N. The full InChI is InChI=1S/C8H8N6O4.C2H4O2/c9-8(10)12-11-4-5-1-6(13(15)16)3-7(2-5)14(17)18;1-2(3)4/h1-4H,(H4,9,10,12);1H3,(H,3,4)/b11-4+;.
What are the key properties of acetic acid;2-[(E)-(3,5-dinitrophenyl)methylideneamino]guanidine?
acetic acid;2-[(E)-(3,5-dinitrophenyl)methylideneamino]guanidine has a molecular weight of 312.24 g/mol, XLogP of 0.20, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;2-[(E)-(3,5-dinitrophenyl)methylideneamino]guanidine is sourced from PubChem (CID 89145272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).