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

C10H13N5O4 — CID 3816389

IUPAC2-[(2,4-dimethoxyphenyl)methylideneamino]-1-nitroguanidine
SMILESCOc1ccc(C=NN=C(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 2-[(2,4-dimethoxyphenyl)methylideneamino]-1-nitroguanidine

2-[(2,4-dimethoxyphenyl)methylideneamino]-1-nitroguanidine (PubChem CID 3816389) has the molecular formula C10H13N5O4 and a molecular weight of 267.25 g/mol. Its IUPAC name is 2-[(2,4-dimethoxyphenyl)methylideneamino]-1-nitroguanidine.

Molecular Properties

Compound Name2-[(2,4-dimethoxyphenyl)methylideneamino]-1-nitroguanidine
PubChem CID3816389
Molecular FormulaC10H13N5O4
Molecular Weight267.25 g/mol
Exact Mass267.10
IUPAC Name2-[(2,4-dimethoxyphenyl)methylideneamino]-1-nitroguanidine
SMILESCOc1ccc(C=NN=C(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 Acceptors6
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 ≤ 106

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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Frequently Asked Questions

What is the IUPAC name of 2-[(2,4-dimethoxyphenyl)methylideneamino]-1-nitroguanidine?
The IUPAC name of 2-[(2,4-dimethoxyphenyl)methylideneamino]-1-nitroguanidine (CID 3816389) is 2-[(2,4-dimethoxyphenyl)methylideneamino]-1-nitroguanidine.
What is the SMILES notation for 2-[(2,4-dimethoxyphenyl)methylideneamino]-1-nitroguanidine?
The canonical SMILES for 2-[(2,4-dimethoxyphenyl)methylideneamino]-1-nitroguanidine is COc1ccc(C=NN=C(N)N[N+](=O)[O-])c(OC)c1.
What is the InChIKey of 2-[(2,4-dimethoxyphenyl)methylideneamino]-1-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 2-[(2,4-dimethoxyphenyl)methylideneamino]-1-nitroguanidine?
2-[(2,4-dimethoxyphenyl)methylideneamino]-1-nitroguanidine has a molecular weight of 267.25 g/mol, XLogP of 0.13, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,4-dimethoxyphenyl)methylideneamino]-1-nitroguanidine is sourced from PubChem (CID 3816389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).