N-ethyl-N-[[1-(3-nitrophenyl)tetrazol-5-yl]methyl]ethanamine;nitric acid

C12H17N7O5 — CID 24846449

IUPACN-ethyl-N-[[1-(3-nitrophenyl)tetrazol-5-yl]methyl]ethanamine;nitric acid
SMILESCCN(CC)Cc1nnnn1-c1cccc([N+](=O)[O-])c1.O=[N+]([O-])O
InChIInChI=1S/C12H16N6O2.HNO3/c1-3-16(4-2)9-12-13-14-15-17(12)10-6-5-7-11(8-10)18(19)20;2-1(3)4/h5-8H,3-4,9H2,1-2H3;(H,2,3,4)
InChIKeyIMTMQYPYUTUQST-UHFFFAOYSA-N
MW339.31 g/mol
LogP1.06
Rot. Bonds6

About N-ethyl-N-[[1-(3-nitrophenyl)tetrazol-5-yl]methyl]ethanamine;nitric acid

N-ethyl-N-[[1-(3-nitrophenyl)tetrazol-5-yl]methyl]ethanamine;nitric acid (PubChem CID 24846449) has the molecular formula C12H17N7O5 and a molecular weight of 339.31 g/mol. Its IUPAC name is N-ethyl-N-[[1-(3-nitrophenyl)tetrazol-5-yl]methyl]ethanamine;nitric acid.

Molecular Properties

Compound NameN-ethyl-N-[[1-(3-nitrophenyl)tetrazol-5-yl]methyl]ethanamine;nitric acid
PubChem CID24846449
Molecular FormulaC12H17N7O5
Molecular Weight339.31 g/mol
Exact Mass339.13
IUPAC NameN-ethyl-N-[[1-(3-nitrophenyl)tetrazol-5-yl]methyl]ethanamine;nitric acid
SMILESCCN(CC)Cc1nnnn1-c1cccc([N+](=O)[O-])c1.O=[N+]([O-])O
InChIInChI=1S/C12H16N6O2.HNO3/c1-3-16(4-2)9-12-13-14-15-17(12)10-6-5-7-11(8-10)18(19)20;2-1(3)4/h5-8H,3-4,9H2,1-2H3;(H,2,3,4)
InChIKeyIMTMQYPYUTUQST-UHFFFAOYSA-N
XLogP1.06
TPSA153.35 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.31
LogP ≤ 51.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze N-ethyl-N-[[1-(3-nitrophenyl)tetrazol-5-yl]methyl]ethanamine;nitric acid with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-ethyl-N-[[1-(3-nitrophenyl)tetrazol-5-yl]methyl]ethanamine;nitric acid?
The IUPAC name of N-ethyl-N-[[1-(3-nitrophenyl)tetrazol-5-yl]methyl]ethanamine;nitric acid (CID 24846449) is N-ethyl-N-[[1-(3-nitrophenyl)tetrazol-5-yl]methyl]ethanamine;nitric acid.
What is the SMILES notation for N-ethyl-N-[[1-(3-nitrophenyl)tetrazol-5-yl]methyl]ethanamine;nitric acid?
The canonical SMILES for N-ethyl-N-[[1-(3-nitrophenyl)tetrazol-5-yl]methyl]ethanamine;nitric acid is CCN(CC)Cc1nnnn1-c1cccc([N+](=O)[O-])c1.O=[N+]([O-])O.
What is the InChIKey of N-ethyl-N-[[1-(3-nitrophenyl)tetrazol-5-yl]methyl]ethanamine;nitric acid?
The InChIKey is IMTMQYPYUTUQST-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N6O2.HNO3/c1-3-16(4-2)9-12-13-14-15-17(12)10-6-5-7-11(8-10)18(19)20;2-1(3)4/h5-8H,3-4,9H2,1-2H3;(H,2,3,4).
What are the key properties of N-ethyl-N-[[1-(3-nitrophenyl)tetrazol-5-yl]methyl]ethanamine;nitric acid?
N-ethyl-N-[[1-(3-nitrophenyl)tetrazol-5-yl]methyl]ethanamine;nitric acid has a molecular weight of 339.31 g/mol, XLogP of 1.06, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-N-[[1-(3-nitrophenyl)tetrazol-5-yl]methyl]ethanamine;nitric acid is sourced from PubChem (CID 24846449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).