methyl 3-(diaminomethylideneamino)-4-methylbenzoate nitrate

C10H13N4O5- — CID 122411621

IUPACmethyl 3-(diaminomethylideneamino)-4-methylbenzoate nitrate
SMILESCOC(=O)c1ccc(C)c(N=C(N)N)c1.O=[N+]([O-])[O-]
InChIInChI=1S/C10H13N3O2.NO3/c1-6-3-4-7(9(14)15-2)5-8(6)13-10(11)12;2-1(3)4/h3-5H,1-2H3,(H4,11,12,13);/q;-1
InChIKeyISRXHHRRBKIGLR-UHFFFAOYSA-N
MW269.24 g/mol
LogP0.45
Rot. Bonds2

About methyl 3-(diaminomethylideneamino)-4-methylbenzoate nitrate

methyl 3-(diaminomethylideneamino)-4-methylbenzoate nitrate (PubChem CID 122411621) has the molecular formula C10H13N4O5- and a molecular weight of 269.24 g/mol. Its IUPAC name is methyl 3-(diaminomethylideneamino)-4-methylbenzoate nitrate.

Molecular Properties

Compound Namemethyl 3-(diaminomethylideneamino)-4-methylbenzoate nitrate
PubChem CID122411621
Molecular FormulaC10H13N4O5-
Molecular Weight269.24 g/mol
Exact Mass269.09
IUPAC Namemethyl 3-(diaminomethylideneamino)-4-methylbenzoate nitrate
SMILESCOC(=O)c1ccc(C)c(N=C(N)N)c1.O=[N+]([O-])[O-]
InChIInChI=1S/C10H13N3O2.NO3/c1-6-3-4-7(9(14)15-2)5-8(6)13-10(11)12;2-1(3)4/h3-5H,1-2H3,(H4,11,12,13);/q;-1
InChIKeyISRXHHRRBKIGLR-UHFFFAOYSA-N
XLogP0.45
TPSA156.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.24
LogP ≤ 50.45
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': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

methyl 3-(diaminomethylideneamino)-4-methylbenzoate;hydrate;hydrochloride
CID 162718017
2-(2-methyl-5-nitrophenyl)guanidine
CID 11528992
methane;methyl 3-azido-4-methylbenzoate
CID 167548243
methyl 4-[(1-amino-2-chloroethylidene)amino]-3-methylbenzoate
CID 169364915
methyl 3-[[amino-(4-nitrophenyl)methylidene]amino]-4-methoxybenzoate
CID 69119159
ethane;methyl 3-amino-4-methylbenzoate
CID 142981906
methanamine;methyl 3-amino-4-methylbenzoate
CID 164531340
(3-methoxycarbonylphenyl)methyl 4-methyl-3-nitrobenzoate
CID 957055
dimethyl benzene-1,4-dicarboxylate;urea
CID 138489958
methyl 3,4-bis(methylideneamino)benzoate
CID 123145424
methyl 3,5-dimethyl-4-nitrobenzoate
CID 22998442
(3-methoxycarbonylphenyl)methyl 3-methyl-4-nitrobenzoate
CID 957248

Frequently Asked Questions

What is the IUPAC name of methyl 3-(diaminomethylideneamino)-4-methylbenzoate nitrate?
The IUPAC name of methyl 3-(diaminomethylideneamino)-4-methylbenzoate nitrate (CID 122411621) is methyl 3-(diaminomethylideneamino)-4-methylbenzoate nitrate.
What is the SMILES notation for methyl 3-(diaminomethylideneamino)-4-methylbenzoate nitrate?
The canonical SMILES for methyl 3-(diaminomethylideneamino)-4-methylbenzoate nitrate is COC(=O)c1ccc(C)c(N=C(N)N)c1.O=[N+]([O-])[O-].
What is the InChIKey of methyl 3-(diaminomethylideneamino)-4-methylbenzoate nitrate?
The InChIKey is ISRXHHRRBKIGLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13N3O2.NO3/c1-6-3-4-7(9(14)15-2)5-8(6)13-10(11)12;2-1(3)4/h3-5H,1-2H3,(H4,11,12,13);/q;-1.
What are the key properties of methyl 3-(diaminomethylideneamino)-4-methylbenzoate nitrate?
methyl 3-(diaminomethylideneamino)-4-methylbenzoate nitrate has a molecular weight of 269.24 g/mol, XLogP of 0.45, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(diaminomethylideneamino)-4-methylbenzoate nitrate is sourced from PubChem (CID 122411621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).