diaminomethylidene-(7-methyl-2,3-dihydro-1-benzofuran-3-yl)azanium nitrate

C10H14N4O4 — CID 138399228

IUPACdiaminomethylidene-(7-methyl-2,3-dihydro-1-benzofuran-3-yl)azanium nitrate
SMILESCc1cccc2c1OCC2[NH+]=C(N)N.O=[N+]([O-])[O-]
InChIInChI=1S/C10H13N3O.NO3/c1-6-3-2-4-7-8(13-10(11)12)5-14-9(6)7;2-1(3)4/h2-4,8H,5H2,1H3,(H4,11,12,13);/q;-1/p+1
InChIKeyUIPRULKYMQYIQR-UHFFFAOYSA-O
MW254.25 g/mol
LogP-1.46
Rot. Bonds1

About diaminomethylidene-(7-methyl-2,3-dihydro-1-benzofuran-3-yl)azanium nitrate

diaminomethylidene-(7-methyl-2,3-dihydro-1-benzofuran-3-yl)azanium nitrate (PubChem CID 138399228) has the molecular formula C10H14N4O4 and a molecular weight of 254.25 g/mol. Its IUPAC name is diaminomethylidene-(7-methyl-2,3-dihydro-1-benzofuran-3-yl)azanium nitrate.

Molecular Properties

Compound Namediaminomethylidene-(7-methyl-2,3-dihydro-1-benzofuran-3-yl)azanium nitrate
PubChem CID138399228
Molecular FormulaC10H14N4O4
Molecular Weight254.25 g/mol
Exact Mass254.10
IUPAC Namediaminomethylidene-(7-methyl-2,3-dihydro-1-benzofuran-3-yl)azanium nitrate
SMILESCc1cccc2c1OCC2[NH+]=C(N)N.O=[N+]([O-])[O-]
InChIInChI=1S/C10H13N3O.NO3/c1-6-3-2-4-7-8(13-10(11)12)5-14-9(6)7;2-1(3)4/h2-4,8H,5H2,1H3,(H4,11,12,13);/q;-1/p+1
InChIKeyUIPRULKYMQYIQR-UHFFFAOYSA-O
XLogP-1.46
TPSA141.44 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.25
LogP ≤ 5-1.46
H-Bond Donors ≤ 53
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'}

Analyze diaminomethylidene-(7-methyl-2,3-dihydro-1-benzofuran-3-yl)azanium nitrate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

7-methyl-3-phenyl-2,3-dihydro-1-benzofuran
CID 15691552
3-tert-butyl-7-methyl-2,3-dihydro-1-benzofuran
CID 134427945
(3R)-7-nitro-2,3-dihydro-1-benzofuran-3-amine
CID 130686465
7-nitro-2,3-dihydro-1-benzofuran-3-amine
CID 55294579
(4S)-8-methyl-3,4-dihydro-2H-chromen-4-ol
CID 15420539
7-methyl-N-propyl-2,3-dihydro-1-benzofuran-3-amine
CID 43511879
4-amino-9-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-ol
CID 75464999
(4R)-8-methyl-3,4-dihydro-2H-chromen-4-amine;hydrochloride
CID 75412145
[(1R)-2-[(3S)-7-methyl-2,3-dihydro-1-benzofuran-3-yl]-1-(2-oxohydrazinyl)ethyl]boronic acid
CID 153396463
4-methyl-6,11-dihydrobenzo[c][1]benzoxepin-11-ol
CID 139748942
9-methyl-N-(4-nitrophenyl)-3-oxo-N-propyl-4,5-dihydro-1,4-benzoxazepine-5-carboxamide
CID 25020196
3-[(9-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)amino]butanamide
CID 115867765

Frequently Asked Questions

What is the IUPAC name of diaminomethylidene-(7-methyl-2,3-dihydro-1-benzofuran-3-yl)azanium nitrate?
The IUPAC name of diaminomethylidene-(7-methyl-2,3-dihydro-1-benzofuran-3-yl)azanium nitrate (CID 138399228) is diaminomethylidene-(7-methyl-2,3-dihydro-1-benzofuran-3-yl)azanium nitrate.
What is the SMILES notation for diaminomethylidene-(7-methyl-2,3-dihydro-1-benzofuran-3-yl)azanium nitrate?
The canonical SMILES for diaminomethylidene-(7-methyl-2,3-dihydro-1-benzofuran-3-yl)azanium nitrate is Cc1cccc2c1OCC2[NH+]=C(N)N.O=[N+]([O-])[O-].
What is the InChIKey of diaminomethylidene-(7-methyl-2,3-dihydro-1-benzofuran-3-yl)azanium nitrate?
The InChIKey is UIPRULKYMQYIQR-UHFFFAOYSA-O. The full InChI is InChI=1S/C10H13N3O.NO3/c1-6-3-2-4-7-8(13-10(11)12)5-14-9(6)7;2-1(3)4/h2-4,8H,5H2,1H3,(H4,11,12,13);/q;-1/p+1.
What are the key properties of diaminomethylidene-(7-methyl-2,3-dihydro-1-benzofuran-3-yl)azanium nitrate?
diaminomethylidene-(7-methyl-2,3-dihydro-1-benzofuran-3-yl)azanium nitrate has a molecular weight of 254.25 g/mol, XLogP of -1.46, 1 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diaminomethylidene-(7-methyl-2,3-dihydro-1-benzofuran-3-yl)azanium nitrate is sourced from PubChem (CID 138399228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).