(Z)-but-2-enedioic acid;2-methyltricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaene-2,9-diamine

C20H22N2O4 — CID 170845576

IUPAC(Z)-but-2-enedioic acid;2-methyltricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaene-2,9-diamine
SMILESCC1(N)c2ccccc2CC(N)c2ccccc21.O=C(O)/C=C\C(=O)O
InChIInChI=1S/C16H18N2.C4H4O4/c1-16(18)13-8-4-2-6-11(13)10-15(17)12-7-3-5-9-14(12)16;5-3(6)1-2-4(7)8/h2-9,15H,10,17-18H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1-
InChIKeyDLYTVPVTTHCHHV-BTJKTKAUSA-N
MW354.41 g/mol
LogP2.18
Rot. Bonds2

About (Z)-but-2-enedioic acid;2-methyltricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaene-2,9-diamine

(Z)-but-2-enedioic acid;2-methyltricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaene-2,9-diamine (PubChem CID 170845576) has the molecular formula C20H22N2O4 and a molecular weight of 354.41 g/mol. Its IUPAC name is (Z)-but-2-enedioic acid;2-methyltricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaene-2,9-diamine.

Molecular Properties

Compound Name(Z)-but-2-enedioic acid;2-methyltricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaene-2,9-diamine
PubChem CID170845576
Molecular FormulaC20H22N2O4
Molecular Weight354.41 g/mol
Exact Mass354.16
IUPAC Name(Z)-but-2-enedioic acid;2-methyltricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaene-2,9-diamine
SMILESCC1(N)c2ccccc2CC(N)c2ccccc21.O=C(O)/C=C\C(=O)O
InChIInChI=1S/C16H18N2.C4H4O4/c1-16(18)13-8-4-2-6-11(13)10-15(17)12-7-3-5-9-14(12)16;5-3(6)1-2-4(7)8/h2-9,15H,10,17-18H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1-
InChIKeyDLYTVPVTTHCHHV-BTJKTKAUSA-N
XLogP2.18
TPSA126.64 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.41
LogP ≤ 52.18
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (Z)-but-2-enedioic acid;2-methyltricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaene-2,9-diamine?
The IUPAC name of (Z)-but-2-enedioic acid;2-methyltricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaene-2,9-diamine (CID 170845576) is (Z)-but-2-enedioic acid;2-methyltricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaene-2,9-diamine.
What is the SMILES notation for (Z)-but-2-enedioic acid;2-methyltricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaene-2,9-diamine?
The canonical SMILES for (Z)-but-2-enedioic acid;2-methyltricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaene-2,9-diamine is CC1(N)c2ccccc2CC(N)c2ccccc21.O=C(O)/C=C\C(=O)O.
What is the InChIKey of (Z)-but-2-enedioic acid;2-methyltricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaene-2,9-diamine?
The InChIKey is DLYTVPVTTHCHHV-BTJKTKAUSA-N. The full InChI is InChI=1S/C16H18N2.C4H4O4/c1-16(18)13-8-4-2-6-11(13)10-15(17)12-7-3-5-9-14(12)16;5-3(6)1-2-4(7)8/h2-9,15H,10,17-18H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1-.
What are the key properties of (Z)-but-2-enedioic acid;2-methyltricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaene-2,9-diamine?
(Z)-but-2-enedioic acid;2-methyltricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaene-2,9-diamine has a molecular weight of 354.41 g/mol, XLogP of 2.18, 2 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-but-2-enedioic acid;2-methyltricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaene-2,9-diamine is sourced from PubChem (CID 170845576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).