ethene;N-methyl-N-[(2Z,4E)-4-nitrohexa-2,4-dienyl]naphthalen-1-amine

C19H22N2O2 — CID 143268830

IUPACethene;N-methyl-N-[(2Z,4E)-4-nitrohexa-2,4-dienyl]naphthalen-1-amine
SMILESC/C=C(\C=C/CN(C)c1cccc2ccccc12)[N+](=O)[O-].C=C
InChIInChI=1S/C17H18N2O2.C2H4/c1-3-15(19(20)21)10-7-13-18(2)17-12-6-9-14-8-4-5-11-16(14)17;1-2/h3-12H,13H2,1-2H3;1-2H2/b10-7-,15-3+;
InChIKeyPVYPXURAGNNQOO-YAIFQXRMSA-N
MW310.40 g/mol
LogP4.81
Rot. Bonds5

About ethene;N-methyl-N-[(2Z,4E)-4-nitrohexa-2,4-dienyl]naphthalen-1-amine

ethene;N-methyl-N-[(2Z,4E)-4-nitrohexa-2,4-dienyl]naphthalen-1-amine (PubChem CID 143268830) has the molecular formula C19H22N2O2 and a molecular weight of 310.40 g/mol. Its IUPAC name is ethene;N-methyl-N-[(2Z,4E)-4-nitrohexa-2,4-dienyl]naphthalen-1-amine.

Molecular Properties

Compound Nameethene;N-methyl-N-[(2Z,4E)-4-nitrohexa-2,4-dienyl]naphthalen-1-amine
PubChem CID143268830
Molecular FormulaC19H22N2O2
Molecular Weight310.40 g/mol
Exact Mass310.17
IUPAC Nameethene;N-methyl-N-[(2Z,4E)-4-nitrohexa-2,4-dienyl]naphthalen-1-amine
SMILESC/C=C(\C=C/CN(C)c1cccc2ccccc12)[N+](=O)[O-].C=C
InChIInChI=1S/C17H18N2O2.C2H4/c1-3-15(19(20)21)10-7-13-18(2)17-12-6-9-14-8-4-5-11-16(14)17;1-2/h3-12H,13H2,1-2H3;1-2H2/b10-7-,15-3+;
InChIKeyPVYPXURAGNNQOO-YAIFQXRMSA-N
XLogP4.81
TPSA46.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.40
LogP ≤ 54.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethene;N-methyl-N-[(2Z,4E)-4-nitrohexa-2,4-dienyl]naphthalen-1-amine?
The IUPAC name of ethene;N-methyl-N-[(2Z,4E)-4-nitrohexa-2,4-dienyl]naphthalen-1-amine (CID 143268830) is ethene;N-methyl-N-[(2Z,4E)-4-nitrohexa-2,4-dienyl]naphthalen-1-amine.
What is the SMILES notation for ethene;N-methyl-N-[(2Z,4E)-4-nitrohexa-2,4-dienyl]naphthalen-1-amine?
The canonical SMILES for ethene;N-methyl-N-[(2Z,4E)-4-nitrohexa-2,4-dienyl]naphthalen-1-amine is C/C=C(\C=C/CN(C)c1cccc2ccccc12)[N+](=O)[O-].C=C.
What is the InChIKey of ethene;N-methyl-N-[(2Z,4E)-4-nitrohexa-2,4-dienyl]naphthalen-1-amine?
The InChIKey is PVYPXURAGNNQOO-YAIFQXRMSA-N. The full InChI is InChI=1S/C17H18N2O2.C2H4/c1-3-15(19(20)21)10-7-13-18(2)17-12-6-9-14-8-4-5-11-16(14)17;1-2/h3-12H,13H2,1-2H3;1-2H2/b10-7-,15-3+;.
What are the key properties of ethene;N-methyl-N-[(2Z,4E)-4-nitrohexa-2,4-dienyl]naphthalen-1-amine?
ethene;N-methyl-N-[(2Z,4E)-4-nitrohexa-2,4-dienyl]naphthalen-1-amine has a molecular weight of 310.40 g/mol, XLogP of 4.81, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethene;N-methyl-N-[(2Z,4E)-4-nitrohexa-2,4-dienyl]naphthalen-1-amine is sourced from PubChem (CID 143268830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).