CID 101074307

C3H4N3O4 — CID 101074307

IUPAC—
SMILESO=[N+]([O-])C1([N+](=O)[O-])C[N]C1
InChIInChI=1S/C3H4N3O4/c7-5(8)3(6(9)10)1-4-2-3/h1-2H2
InChIKeyNWCXIRYBWHLDEX-UHFFFAOYSA-N
MW146.08 g/mol
LogP-1.15
Rot. Bonds2

About CID 101074307

CID 101074307 (PubChem CID 101074307) has the molecular formula C3H4N3O4 and a molecular weight of 146.08 g/mol.

Molecular Properties

Compound NameCID 101074307
PubChem CID101074307
Molecular FormulaC3H4N3O4
Molecular Weight146.08 g/mol
Exact Mass146.02
IUPAC Name—
SMILESO=[N+]([O-])C1([N+](=O)[O-])C[N]C1
InChIInChI=1S/C3H4N3O4/c7-5(8)3(6(9)10)1-4-2-3/h1-2H2
InChIKeyNWCXIRYBWHLDEX-UHFFFAOYSA-N
XLogP-1.15
TPSA100.38 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500146.08
LogP ≤ 5-1.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze CID 101074307 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

1,1,3,3,5,5-hexanitrocyclohexane
CID 161094538
1-methyl-3,3-dinitroazetidine
CID 88534952
3-methyl-1,1-dinitrocyclopentane
CID 88539382
3-N,3-N,3-N',3-N'-tetrafluoro-7,7-dinitro-1,5-diazocane-3,3-diamine
CID 18539312
(1-nitrocyclopentyl)-oxo-(trifluoromethyl)azanium
CID 100985983
1,5-dimethyl-7,7-dinitro-1,5-diazocan-3-one
CID 59900795
3,3-dinitroazetidine;trifluoromethanesulfonic acid
CID 15149325
2,2,4,4,6,6-hexanitro-1,3,5-triazinane
CID 176507301
5-nitrotetrazol-5-amine
CID 174910148
nitrate nitrite
CID 22182872
ruthenium(3+) nitrate
CID 21124620
ruthenium(4+) tetranitrate
CID 15607735

Frequently Asked Questions

What is the IUPAC name of CID 101074307?
The IUPAC name of CID 101074307 (CID 101074307) is not available.
What is the SMILES notation for CID 101074307?
The canonical SMILES for CID 101074307 is O=[N+]([O-])C1([N+](=O)[O-])C[N]C1.
What is the InChIKey of CID 101074307?
The InChIKey is NWCXIRYBWHLDEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H4N3O4/c7-5(8)3(6(9)10)1-4-2-3/h1-2H2.
What are the key properties of CID 101074307?
CID 101074307 has a molecular weight of 146.08 g/mol, XLogP of -1.15, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 101074307 is sourced from PubChem (CID 101074307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).