1-(diaminomethylidene)-2-[2-(methylamino)-5-nitrophenyl]guanidine

C9H13N7O2 — CID 168601619

IUPAC1-(diaminomethylidene)-2-[2-(methylamino)-5-nitrophenyl]guanidine
SMILESCNc1ccc([N+](=O)[O-])cc1/N=C(\N)N=C(N)N
InChIInChI=1S/C9H13N7O2/c1-13-6-3-2-5(16(17)18)4-7(6)14-9(12)15-8(10)11/h2-4,13H,1H3,(H6,10,11,12,14,15)
InChIKeyKNWRXJBRRCFKGS-UHFFFAOYSA-N
MW251.25 g/mol
LogP-0.14
Rot. Bonds3

About 1-(diaminomethylidene)-2-[2-(methylamino)-5-nitrophenyl]guanidine

1-(diaminomethylidene)-2-[2-(methylamino)-5-nitrophenyl]guanidine (PubChem CID 168601619) has the molecular formula C9H13N7O2 and a molecular weight of 251.25 g/mol. Its IUPAC name is 1-(diaminomethylidene)-2-[2-(methylamino)-5-nitrophenyl]guanidine.

Molecular Properties

Compound Name1-(diaminomethylidene)-2-[2-(methylamino)-5-nitrophenyl]guanidine
PubChem CID168601619
Molecular FormulaC9H13N7O2
Molecular Weight251.25 g/mol
Exact Mass251.11
IUPAC Name1-(diaminomethylidene)-2-[2-(methylamino)-5-nitrophenyl]guanidine
SMILESCNc1ccc([N+](=O)[O-])cc1/N=C(\N)N=C(N)N
InChIInChI=1S/C9H13N7O2/c1-13-6-3-2-5(16(17)18)4-7(6)14-9(12)15-8(10)11/h2-4,13H,1H3,(H6,10,11,12,14,15)
InChIKeyKNWRXJBRRCFKGS-UHFFFAOYSA-N
XLogP-0.14
TPSA157.95 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.25
LogP ≤ 5-0.14
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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-(2-methyl-5-nitrophenyl)guanidine
CID 11528992
ethane;2-(2-methyl-5-nitrophenyl)guanidine
CID 166467852
2-hydrazinyl-5-nitroaniline
CID 130769325
N-methyl-4-nitro-2-[2-(4,4,5,5-tetramethyl-1,3-dioxolan-2-ylidene)ethylideneamino]aniline
CID 4892636
(4-nitro-2-nitrosophenyl)hydrazine
CID 147552022
2-(2-hydroxy-4-nitrophenyl)guanidine
CID 174617982
2-[[2-(methylamino)-5-nitrophenyl]methylsulfanyl]acetamide
CID 114231396
1-(diaminomethylidene)-2-[3-(4-methoxyphenoxy)-5-nitrophenyl]guanidine
CID 168603025
N-(1-amino-1-oxopropan-2-yl)-2-(methylamino)-5-nitrobenzamide
CID 60698893
2-(2-bromo-6-methyl-4-nitrophenyl)-1-(diaminomethylidene)guanidine
CID 168601595
2-(methylamino)-4-nitrobenzenesulfonamide
CID 62144576
N-methyl-2-(methylamino)-5-nitrobenzenesulfonamide
CID 62150039

Frequently Asked Questions

What is the IUPAC name of 1-(diaminomethylidene)-2-[2-(methylamino)-5-nitrophenyl]guanidine?
The IUPAC name of 1-(diaminomethylidene)-2-[2-(methylamino)-5-nitrophenyl]guanidine (CID 168601619) is 1-(diaminomethylidene)-2-[2-(methylamino)-5-nitrophenyl]guanidine.
What is the SMILES notation for 1-(diaminomethylidene)-2-[2-(methylamino)-5-nitrophenyl]guanidine?
The canonical SMILES for 1-(diaminomethylidene)-2-[2-(methylamino)-5-nitrophenyl]guanidine is CNc1ccc([N+](=O)[O-])cc1/N=C(\N)N=C(N)N.
What is the InChIKey of 1-(diaminomethylidene)-2-[2-(methylamino)-5-nitrophenyl]guanidine?
The InChIKey is KNWRXJBRRCFKGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N7O2/c1-13-6-3-2-5(16(17)18)4-7(6)14-9(12)15-8(10)11/h2-4,13H,1H3,(H6,10,11,12,14,15).
What are the key properties of 1-(diaminomethylidene)-2-[2-(methylamino)-5-nitrophenyl]guanidine?
1-(diaminomethylidene)-2-[2-(methylamino)-5-nitrophenyl]guanidine has a molecular weight of 251.25 g/mol, XLogP of -0.14, 3 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(diaminomethylidene)-2-[2-(methylamino)-5-nitrophenyl]guanidine is sourced from PubChem (CID 168601619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).