2-(2-methyl-5-nitroanilino)guanidine;nitric acid

C8H12N6O5 — CID 87270878

IUPAC2-(2-methyl-5-nitroanilino)guanidine;nitric acid
SMILESCc1ccc([N+](=O)[O-])cc1NN=C(N)N.O=[N+]([O-])O
InChIInChI=1S/C8H11N5O2.HNO3/c1-5-2-3-6(13(14)15)4-7(5)11-12-8(9)10;2-1(3)4/h2-4,11H,1H3,(H4,9,10,12);(H,2,3,4)
InChIKeyMBUBGWQKYMCJRA-UHFFFAOYSA-N
MW272.22 g/mol
LogP0.16
Rot. Bonds3

About 2-(2-methyl-5-nitroanilino)guanidine;nitric acid

2-(2-methyl-5-nitroanilino)guanidine;nitric acid (PubChem CID 87270878) has the molecular formula C8H12N6O5 and a molecular weight of 272.22 g/mol. Its IUPAC name is 2-(2-methyl-5-nitroanilino)guanidine;nitric acid.

Molecular Properties

Compound Name2-(2-methyl-5-nitroanilino)guanidine;nitric acid
PubChem CID87270878
Molecular FormulaC8H12N6O5
Molecular Weight272.22 g/mol
Exact Mass272.09
IUPAC Name2-(2-methyl-5-nitroanilino)guanidine;nitric acid
SMILESCc1ccc([N+](=O)[O-])cc1NN=C(N)N.O=[N+]([O-])O
InChIInChI=1S/C8H11N5O2.HNO3/c1-5-2-3-6(13(14)15)4-7(5)11-12-8(9)10;2-1(3)4/h2-4,11H,1H3,(H4,9,10,12);(H,2,3,4)
InChIKeyMBUBGWQKYMCJRA-UHFFFAOYSA-N
XLogP0.16
TPSA182.94 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.22
LogP ≤ 50.16
H-Bond Donors ≤ 54
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': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(2-methyl-5-nitrophenyl)hydrazine
CID 3918674
ethyl 2-cyano-2-[(2-methyl-5-nitrophenyl)hydrazinylidene]acetate
CID 568791
(NZ)-N-[(2E)-2-[(2-methyl-5-nitrophenyl)hydrazinylidene]ethylidene]hydroxylamine
CID 176677549
(2-methyl-5-nitroanilino)carbamic acid
CID 174219510
2-(2-methyl-5-nitrophenyl)guanidine
CID 11528992
ethane;2-(2-methyl-5-nitrophenyl)guanidine
CID 166467852
2,2-dichloro-1-methyl-N-(2-methyl-5-nitrophenyl)cyclopropane-1-carboxamide
CID 43004763
ethyl (2E)-2-amino-2-[(2,4-dinitrophenyl)hydrazinylidene]acetate
CID 10685397
4-methyl-N-(2-methyl-5-nitrophenyl)-3-nitroaniline
CID 170118098
2-[1-(2-methyl-5-nitroanilino)ethyl]benzene-1,3-diol
CID 107710663
1-(2-methyl-5-nitrophenyl)-3-(2-methylphenyl)urea
CID 19165614
1-N,4-N-bis(2-methyl-5-nitrophenyl)cyclohexane-1,4-dicarboxamide
CID 4927083

Frequently Asked Questions

What is the IUPAC name of 2-(2-methyl-5-nitroanilino)guanidine;nitric acid?
The IUPAC name of 2-(2-methyl-5-nitroanilino)guanidine;nitric acid (CID 87270878) is 2-(2-methyl-5-nitroanilino)guanidine;nitric acid.
What is the SMILES notation for 2-(2-methyl-5-nitroanilino)guanidine;nitric acid?
The canonical SMILES for 2-(2-methyl-5-nitroanilino)guanidine;nitric acid is Cc1ccc([N+](=O)[O-])cc1NN=C(N)N.O=[N+]([O-])O.
What is the InChIKey of 2-(2-methyl-5-nitroanilino)guanidine;nitric acid?
The InChIKey is MBUBGWQKYMCJRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11N5O2.HNO3/c1-5-2-3-6(13(14)15)4-7(5)11-12-8(9)10;2-1(3)4/h2-4,11H,1H3,(H4,9,10,12);(H,2,3,4).
What are the key properties of 2-(2-methyl-5-nitroanilino)guanidine;nitric acid?
2-(2-methyl-5-nitroanilino)guanidine;nitric acid has a molecular weight of 272.22 g/mol, XLogP of 0.16, 3 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methyl-5-nitroanilino)guanidine;nitric acid is sourced from PubChem (CID 87270878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).