[(5Z,7E)-5-amino-6-[amino(methyl)amino]-7,8-bis(ethenyl)-9,10-dihydrobenzo[8]annulen-10-yl] acetate

C19H23N3O2 — CID 142291730

IUPAC[(5Z,7E)-5-amino-6-[amino(methyl)amino]-7,8-bis(ethenyl)-9,10-dihydrobenzo[8]annulen-10-yl] acetate
SMILESC=C/C1=C(C=C)/C(N(C)N)=C(/N)c2ccccc2C(OC(C)=O)C1
InChIInChI=1S/C19H23N3O2/c1-5-13-11-17(24-12(3)23)15-9-7-8-10-16(15)18(20)19(22(4)21)14(13)6-2/h5-10,17H,1-2,11,20-21H2,3-4H3/b14-13-,19-18-
InChIKeyZZYADVZTKAHKTD-WUNLZOIISA-N
MW325.41 g/mol
LogP2.80
Rot. Bonds4

About [(5Z,7E)-5-amino-6-[amino(methyl)amino]-7,8-bis(ethenyl)-9,10-dihydrobenzo[8]annulen-10-yl] acetate

[(5Z,7E)-5-amino-6-[amino(methyl)amino]-7,8-bis(ethenyl)-9,10-dihydrobenzo[8]annulen-10-yl] acetate (PubChem CID 142291730) has the molecular formula C19H23N3O2 and a molecular weight of 325.41 g/mol. Its IUPAC name is [(5Z,7E)-5-amino-6-[amino(methyl)amino]-7,8-bis(ethenyl)-9,10-dihydrobenzo[8]annulen-10-yl] acetate.

Molecular Properties

Compound Name[(5Z,7E)-5-amino-6-[amino(methyl)amino]-7,8-bis(ethenyl)-9,10-dihydrobenzo[8]annulen-10-yl] acetate
PubChem CID142291730
Molecular FormulaC19H23N3O2
Molecular Weight325.41 g/mol
Exact Mass325.18
IUPAC Name[(5Z,7E)-5-amino-6-[amino(methyl)amino]-7,8-bis(ethenyl)-9,10-dihydrobenzo[8]annulen-10-yl] acetate
SMILESC=C/C1=C(C=C)/C(N(C)N)=C(/N)c2ccccc2C(OC(C)=O)C1
InChIInChI=1S/C19H23N3O2/c1-5-13-11-17(24-12(3)23)15-9-7-8-10-16(15)18(20)19(22(4)21)14(13)6-2/h5-10,17H,1-2,11,20-21H2,3-4H3/b14-13-,19-18-
InChIKeyZZYADVZTKAHKTD-WUNLZOIISA-N
XLogP2.80
TPSA81.58 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.41
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', '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 [(5Z,7E)-5-amino-6-[amino(methyl)amino]-7,8-bis(ethenyl)-9,10-dihydrobenzo[8]annulen-10-yl] acetate?
The IUPAC name of [(5Z,7E)-5-amino-6-[amino(methyl)amino]-7,8-bis(ethenyl)-9,10-dihydrobenzo[8]annulen-10-yl] acetate (CID 142291730) is [(5Z,7E)-5-amino-6-[amino(methyl)amino]-7,8-bis(ethenyl)-9,10-dihydrobenzo[8]annulen-10-yl] acetate.
What is the SMILES notation for [(5Z,7E)-5-amino-6-[amino(methyl)amino]-7,8-bis(ethenyl)-9,10-dihydrobenzo[8]annulen-10-yl] acetate?
The canonical SMILES for [(5Z,7E)-5-amino-6-[amino(methyl)amino]-7,8-bis(ethenyl)-9,10-dihydrobenzo[8]annulen-10-yl] acetate is C=C/C1=C(C=C)/C(N(C)N)=C(/N)c2ccccc2C(OC(C)=O)C1.
What is the InChIKey of [(5Z,7E)-5-amino-6-[amino(methyl)amino]-7,8-bis(ethenyl)-9,10-dihydrobenzo[8]annulen-10-yl] acetate?
The InChIKey is ZZYADVZTKAHKTD-WUNLZOIISA-N. The full InChI is InChI=1S/C19H23N3O2/c1-5-13-11-17(24-12(3)23)15-9-7-8-10-16(15)18(20)19(22(4)21)14(13)6-2/h5-10,17H,1-2,11,20-21H2,3-4H3/b14-13-,19-18-.
What are the key properties of [(5Z,7E)-5-amino-6-[amino(methyl)amino]-7,8-bis(ethenyl)-9,10-dihydrobenzo[8]annulen-10-yl] acetate?
[(5Z,7E)-5-amino-6-[amino(methyl)amino]-7,8-bis(ethenyl)-9,10-dihydrobenzo[8]annulen-10-yl] acetate has a molecular weight of 325.41 g/mol, XLogP of 2.80, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(5Z,7E)-5-amino-6-[amino(methyl)amino]-7,8-bis(ethenyl)-9,10-dihydrobenzo[8]annulen-10-yl] acetate is sourced from PubChem (CID 142291730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).