1-[(2,4-dimethoxyphenyl)methylideneamino]-2-nitroguanidine

C10H13N5O4 — CID 135444547

IUPAC1-[(2,4-dimethoxyphenyl)methylideneamino]-2-nitroguanidine
SMILESCOc1ccc(C=NNC(N)=N[N+](=O)[O-])c(OC)c1
InChIInChI=1S/C10H13N5O4/c1-18-8-4-3-7(9(5-8)19-2)6-12-13-10(11)14-15(16)17/h3-6H,1-2H3,(H3,11,13,14)
InChIKeyJBGNSGHDTKKNKE-UHFFFAOYSA-N
MW267.25 g/mol
LogP0.13
Rot. Bonds5

About 1-[(2,4-dimethoxyphenyl)methylideneamino]-2-nitroguanidine

1-[(2,4-dimethoxyphenyl)methylideneamino]-2-nitroguanidine (PubChem CID 135444547) has the molecular formula C10H13N5O4 and a molecular weight of 267.25 g/mol. Its IUPAC name is 1-[(2,4-dimethoxyphenyl)methylideneamino]-2-nitroguanidine.

Molecular Properties

Compound Name1-[(2,4-dimethoxyphenyl)methylideneamino]-2-nitroguanidine
PubChem CID135444547
Molecular FormulaC10H13N5O4
Molecular Weight267.25 g/mol
Exact Mass267.10
IUPAC Name1-[(2,4-dimethoxyphenyl)methylideneamino]-2-nitroguanidine
SMILESCOc1ccc(C=NNC(N)=N[N+](=O)[O-])c(OC)c1
InChIInChI=1S/C10H13N5O4/c1-18-8-4-3-7(9(5-8)19-2)6-12-13-10(11)14-15(16)17/h3-6H,1-2H3,(H3,11,13,14)
InChIKeyJBGNSGHDTKKNKE-UHFFFAOYSA-N
XLogP0.13
TPSA124.37 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.25
LogP ≤ 50.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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': 'N-nitroso', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N'-[(E)-(2,4-dimethoxyphenyl)methylideneamino]oxamide
CID 6907755
N-[(E)-(2,4-dimethoxyphenyl)methylideneamino]-3-nitrobenzamide
CID 5373886
1,2-bis[(E)-(2-methoxy-4-nitrophenyl)methylideneamino]guanidine;hydrochloride
CID 21446273
N-[(Z)-(2,4-dimethoxyphenyl)methylideneamino]-2,4-dimethoxybenzamide
CID 6113425
N-[(E)-(2,4-dimethoxyphenyl)methylideneamino]-2-methylpropanamide
CID 94833653
1-[(2,4-dimethoxyphenyl)methylideneamino]-3-ethylthiourea
CID 3622824
1-[(E)-(2,4-dimethoxyphenyl)methylideneamino]-3-ethylthiourea
CID 7728702
N-[(E)-(2,4-dimethoxyphenyl)methylideneamino]-3,4,5-trimethoxybenzamide
CID 6907854
N-[(2,4-dimethoxyphenyl)methylideneamino]-3,4,5-trimethoxybenzamide
CID 2592580
N-[(E)-(2,4-dimethoxyphenyl)methylideneamino]-4-fluorobenzamide
CID 6900272
N'-[(Z)-(2,4-dimethoxyphenyl)methylideneamino]-N-propan-2-yloxamide
CID 7658901
[[amino(nitramido)methylidene]amino]-[(2,4-dimethoxyphenyl)methylidene]azanium
CID 6748076

Frequently Asked Questions

What is the IUPAC name of 1-[(2,4-dimethoxyphenyl)methylideneamino]-2-nitroguanidine?
The IUPAC name of 1-[(2,4-dimethoxyphenyl)methylideneamino]-2-nitroguanidine (CID 135444547) is 1-[(2,4-dimethoxyphenyl)methylideneamino]-2-nitroguanidine.
What is the SMILES notation for 1-[(2,4-dimethoxyphenyl)methylideneamino]-2-nitroguanidine?
The canonical SMILES for 1-[(2,4-dimethoxyphenyl)methylideneamino]-2-nitroguanidine is COc1ccc(C=NNC(N)=N[N+](=O)[O-])c(OC)c1.
What is the InChIKey of 1-[(2,4-dimethoxyphenyl)methylideneamino]-2-nitroguanidine?
The InChIKey is JBGNSGHDTKKNKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13N5O4/c1-18-8-4-3-7(9(5-8)19-2)6-12-13-10(11)14-15(16)17/h3-6H,1-2H3,(H3,11,13,14).
What are the key properties of 1-[(2,4-dimethoxyphenyl)methylideneamino]-2-nitroguanidine?
1-[(2,4-dimethoxyphenyl)methylideneamino]-2-nitroguanidine has a molecular weight of 267.25 g/mol, XLogP of 0.13, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2,4-dimethoxyphenyl)methylideneamino]-2-nitroguanidine is sourced from PubChem (CID 135444547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).