1-N,3-N-dioxido-1-N,3-N-bis(prop-2-enoxy)benzene-1,3-diamine

C12H14N2O4-2 — CID 163956450

IUPAC1-N,3-N-dioxido-1-N,3-N-bis(prop-2-enoxy)benzene-1,3-diamine
SMILESC=CCON([O-])c1cccc(N([O-])OCC=C)c1
InChIInChI=1S/C12H14N2O4/c1-3-8-17-13(15)11-6-5-7-12(10-11)14(16)18-9-4-2/h3-7,10H,1-2,8-9H2/q-2
InChIKeyXYXVDDXRYJPHSI-UHFFFAOYSA-N
MW250.25 g/mol
LogP2.53
Rot. Bonds8

About 1-N,3-N-dioxido-1-N,3-N-bis(prop-2-enoxy)benzene-1,3-diamine

1-N,3-N-dioxido-1-N,3-N-bis(prop-2-enoxy)benzene-1,3-diamine (PubChem CID 163956450) has the molecular formula C12H14N2O4-2 and a molecular weight of 250.25 g/mol. Its IUPAC name is 1-N,3-N-dioxido-1-N,3-N-bis(prop-2-enoxy)benzene-1,3-diamine.

Molecular Properties

Compound Name1-N,3-N-dioxido-1-N,3-N-bis(prop-2-enoxy)benzene-1,3-diamine
PubChem CID163956450
Molecular FormulaC12H14N2O4-2
Molecular Weight250.25 g/mol
Exact Mass250.10
IUPAC Name1-N,3-N-dioxido-1-N,3-N-bis(prop-2-enoxy)benzene-1,3-diamine
SMILESC=CCON([O-])c1cccc(N([O-])OCC=C)c1
InChIInChI=1S/C12H14N2O4/c1-3-8-17-13(15)11-6-5-7-12(10-11)14(16)18-9-4-2/h3-7,10H,1-2,8-9H2/q-2
InChIKeyXYXVDDXRYJPHSI-UHFFFAOYSA-N
XLogP2.53
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.25
LogP ≤ 52.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 1-N,3-N-dioxido-1-N,3-N-bis(prop-2-enoxy)benzene-1,3-diamine 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 1-N,3-N-dioxido-1-N,3-N-bis(prop-2-enoxy)benzene-1,3-diamine?
The IUPAC name of 1-N,3-N-dioxido-1-N,3-N-bis(prop-2-enoxy)benzene-1,3-diamine (CID 163956450) is 1-N,3-N-dioxido-1-N,3-N-bis(prop-2-enoxy)benzene-1,3-diamine.
What is the SMILES notation for 1-N,3-N-dioxido-1-N,3-N-bis(prop-2-enoxy)benzene-1,3-diamine?
The canonical SMILES for 1-N,3-N-dioxido-1-N,3-N-bis(prop-2-enoxy)benzene-1,3-diamine is C=CCON([O-])c1cccc(N([O-])OCC=C)c1.
What is the InChIKey of 1-N,3-N-dioxido-1-N,3-N-bis(prop-2-enoxy)benzene-1,3-diamine?
The InChIKey is XYXVDDXRYJPHSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O4/c1-3-8-17-13(15)11-6-5-7-12(10-11)14(16)18-9-4-2/h3-7,10H,1-2,8-9H2/q-2.
What are the key properties of 1-N,3-N-dioxido-1-N,3-N-bis(prop-2-enoxy)benzene-1,3-diamine?
1-N,3-N-dioxido-1-N,3-N-bis(prop-2-enoxy)benzene-1,3-diamine has a molecular weight of 250.25 g/mol, XLogP of 2.53, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N,3-N-dioxido-1-N,3-N-bis(prop-2-enoxy)benzene-1,3-diamine is sourced from PubChem (CID 163956450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).