1-N,1-N,2-N,2-N-tetramethyl-4-[(E)-2-nitroethenyl]benzene-1,2-diamine

C12H17N3O2 — CID 139716082

IUPAC1-N,1-N,2-N,2-N-tetramethyl-4-[(E)-2-nitroethenyl]benzene-1,2-diamine
SMILESCN(C)c1ccc(/C=C/[N+](=O)[O-])cc1N(C)C
InChIInChI=1S/C12H17N3O2/c1-13(2)11-6-5-10(7-8-15(16)17)9-12(11)14(3)4/h5-9H,1-4H3/b8-7+
InChIKeyBUNDVZBHAGUTOV-BQYQJAHWSA-N
MW235.29 g/mol
LogP2.07
Rot. Bonds4

About 1-N,1-N,2-N,2-N-tetramethyl-4-[(E)-2-nitroethenyl]benzene-1,2-diamine

1-N,1-N,2-N,2-N-tetramethyl-4-[(E)-2-nitroethenyl]benzene-1,2-diamine (PubChem CID 139716082) has the molecular formula C12H17N3O2 and a molecular weight of 235.29 g/mol. Its IUPAC name is 1-N,1-N,2-N,2-N-tetramethyl-4-[(E)-2-nitroethenyl]benzene-1,2-diamine.

Molecular Properties

Compound Name1-N,1-N,2-N,2-N-tetramethyl-4-[(E)-2-nitroethenyl]benzene-1,2-diamine
PubChem CID139716082
Molecular FormulaC12H17N3O2
Molecular Weight235.29 g/mol
Exact Mass235.13
IUPAC Name1-N,1-N,2-N,2-N-tetramethyl-4-[(E)-2-nitroethenyl]benzene-1,2-diamine
SMILESCN(C)c1ccc(/C=C/[N+](=O)[O-])cc1N(C)C
InChIInChI=1S/C12H17N3O2/c1-13(2)11-6-5-10(7-8-15(16)17)9-12(11)14(3)4/h5-9H,1-4H3/b8-7+
InChIKeyBUNDVZBHAGUTOV-BQYQJAHWSA-N
XLogP2.07
TPSA49.62 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.29
LogP ≤ 52.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-N,1-N,2-N,2-N-tetramethyl-4-[(E)-2-nitroethenyl]benzene-1,2-diamine?
The IUPAC name of 1-N,1-N,2-N,2-N-tetramethyl-4-[(E)-2-nitroethenyl]benzene-1,2-diamine (CID 139716082) is 1-N,1-N,2-N,2-N-tetramethyl-4-[(E)-2-nitroethenyl]benzene-1,2-diamine.
What is the SMILES notation for 1-N,1-N,2-N,2-N-tetramethyl-4-[(E)-2-nitroethenyl]benzene-1,2-diamine?
The canonical SMILES for 1-N,1-N,2-N,2-N-tetramethyl-4-[(E)-2-nitroethenyl]benzene-1,2-diamine is CN(C)c1ccc(/C=C/[N+](=O)[O-])cc1N(C)C.
What is the InChIKey of 1-N,1-N,2-N,2-N-tetramethyl-4-[(E)-2-nitroethenyl]benzene-1,2-diamine?
The InChIKey is BUNDVZBHAGUTOV-BQYQJAHWSA-N. The full InChI is InChI=1S/C12H17N3O2/c1-13(2)11-6-5-10(7-8-15(16)17)9-12(11)14(3)4/h5-9H,1-4H3/b8-7+.
What are the key properties of 1-N,1-N,2-N,2-N-tetramethyl-4-[(E)-2-nitroethenyl]benzene-1,2-diamine?
1-N,1-N,2-N,2-N-tetramethyl-4-[(E)-2-nitroethenyl]benzene-1,2-diamine has a molecular weight of 235.29 g/mol, XLogP of 2.07, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N,1-N,2-N,2-N-tetramethyl-4-[(E)-2-nitroethenyl]benzene-1,2-diamine is sourced from PubChem (CID 139716082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).