methyl 3-(diaminomethylideneamino)-4-methylbenzoate;hydrate;hydrochloride

C10H16ClN3O3 — CID 162718017

IUPACmethyl 3-(diaminomethylideneamino)-4-methylbenzoate;hydrate;hydrochloride
SMILESCOC(=O)c1ccc(C)c(N=C(N)N)c1.Cl.O
InChIInChI=1S/C10H13N3O2.ClH.H2O/c1-6-3-4-7(9(14)15-2)5-8(6)13-10(11)12;;/h3-5H,1-2H3,(H4,11,12,13);1H;1H2
InChIKeyQQEHUECUVLCMOZ-UHFFFAOYSA-N
MW261.71 g/mol
LogP0.28
Rot. Bonds2

About methyl 3-(diaminomethylideneamino)-4-methylbenzoate;hydrate;hydrochloride

methyl 3-(diaminomethylideneamino)-4-methylbenzoate;hydrate;hydrochloride (PubChem CID 162718017) has the molecular formula C10H16ClN3O3 and a molecular weight of 261.71 g/mol. Its IUPAC name is methyl 3-(diaminomethylideneamino)-4-methylbenzoate;hydrate;hydrochloride.

Molecular Properties

Compound Namemethyl 3-(diaminomethylideneamino)-4-methylbenzoate;hydrate;hydrochloride
PubChem CID162718017
Molecular FormulaC10H16ClN3O3
Molecular Weight261.71 g/mol
Exact Mass261.09
IUPAC Namemethyl 3-(diaminomethylideneamino)-4-methylbenzoate;hydrate;hydrochloride
SMILESCOC(=O)c1ccc(C)c(N=C(N)N)c1.Cl.O
InChIInChI=1S/C10H13N3O2.ClH.H2O/c1-6-3-4-7(9(14)15-2)5-8(6)13-10(11)12;;/h3-5H,1-2H3,(H4,11,12,13);1H;1H2
InChIKeyQQEHUECUVLCMOZ-UHFFFAOYSA-N
XLogP0.28
TPSA122.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.71
LogP ≤ 50.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

methyl 3-(diaminomethylideneamino)-4-methylbenzoate nitrate
CID 122411621
methane;methyl 3-azido-4-methylbenzoate
CID 167548243
methyl 4-[(1-amino-2-chloroethylidene)amino]-3-methylbenzoate
CID 169364915
ethane;methyl 3-amino-4-methylbenzoate
CID 142981906
methanamine;methyl 3-amino-4-methylbenzoate
CID 164531340
dimethyl benzene-1,4-dicarboxylate;urea
CID 138489958
methyl 3,4-bis(methylideneamino)benzoate
CID 123145424
2-(2-methyl-5-nitrophenyl)guanidine
CID 11528992
trimethyl pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9(14),10,12,15(20),16,18-nonaene-4,11,17-tricarboxylate
CID 126722610
dimethyl 2-methylbenzene-1,4-dicarboxylate;ethane
CID 143252882
methyl 3-[(4-carbamoylbenzoyl)amino]-4-methylbenzoate
CID 30846823
methyl 3-cyano-4-nitrosobenzoate
CID 144844976

Frequently Asked Questions

What is the IUPAC name of methyl 3-(diaminomethylideneamino)-4-methylbenzoate;hydrate;hydrochloride?
The IUPAC name of methyl 3-(diaminomethylideneamino)-4-methylbenzoate;hydrate;hydrochloride (CID 162718017) is methyl 3-(diaminomethylideneamino)-4-methylbenzoate;hydrate;hydrochloride.
What is the SMILES notation for methyl 3-(diaminomethylideneamino)-4-methylbenzoate;hydrate;hydrochloride?
The canonical SMILES for methyl 3-(diaminomethylideneamino)-4-methylbenzoate;hydrate;hydrochloride is COC(=O)c1ccc(C)c(N=C(N)N)c1.Cl.O.
What is the InChIKey of methyl 3-(diaminomethylideneamino)-4-methylbenzoate;hydrate;hydrochloride?
The InChIKey is QQEHUECUVLCMOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13N3O2.ClH.H2O/c1-6-3-4-7(9(14)15-2)5-8(6)13-10(11)12;;/h3-5H,1-2H3,(H4,11,12,13);1H;1H2.
What are the key properties of methyl 3-(diaminomethylideneamino)-4-methylbenzoate;hydrate;hydrochloride?
methyl 3-(diaminomethylideneamino)-4-methylbenzoate;hydrate;hydrochloride has a molecular weight of 261.71 g/mol, XLogP of 0.28, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(diaminomethylideneamino)-4-methylbenzoate;hydrate;hydrochloride is sourced from PubChem (CID 162718017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).