(Z)-but-2-enedioic acid;N-prop-2-ynyl-2,3-dihydro-1H-inden-1-amine

C16H17NO4 — CID 10266058

IUPAC(Z)-but-2-enedioic acid;N-prop-2-ynyl-2,3-dihydro-1H-inden-1-amine
SMILESC#CCNC1CCc2ccccc21.O=C(O)/C=C\C(=O)O
InChIInChI=1S/C12H13N.C4H4O4/c1-2-9-13-12-8-7-10-5-3-4-6-11(10)12;5-3(6)1-2-4(7)8/h1,3-6,12-13H,7-9H2;1-2H,(H,5,6)(H,7,8)/b;2-1-
InChIKeyHTSJYSAHSXDNCP-BTJKTKAUSA-N
MW287.32 g/mol
LogP1.61
Rot. Bonds4

About (Z)-but-2-enedioic acid;N-prop-2-ynyl-2,3-dihydro-1H-inden-1-amine

(Z)-but-2-enedioic acid;N-prop-2-ynyl-2,3-dihydro-1H-inden-1-amine (PubChem CID 10266058) has the molecular formula C16H17NO4 and a molecular weight of 287.32 g/mol. Its IUPAC name is (Z)-but-2-enedioic acid;N-prop-2-ynyl-2,3-dihydro-1H-inden-1-amine.

Molecular Properties

Compound Name(Z)-but-2-enedioic acid;N-prop-2-ynyl-2,3-dihydro-1H-inden-1-amine
PubChem CID10266058
Molecular FormulaC16H17NO4
Molecular Weight287.32 g/mol
Exact Mass287.12
IUPAC Name(Z)-but-2-enedioic acid;N-prop-2-ynyl-2,3-dihydro-1H-inden-1-amine
SMILESC#CCNC1CCc2ccccc21.O=C(O)/C=C\C(=O)O
InChIInChI=1S/C12H13N.C4H4O4/c1-2-9-13-12-8-7-10-5-3-4-6-11(10)12;5-3(6)1-2-4(7)8/h1,3-6,12-13H,7-9H2;1-2H,(H,5,6)(H,7,8)/b;2-1-
InChIKeyHTSJYSAHSXDNCP-BTJKTKAUSA-N
XLogP1.61
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.32
LogP ≤ 51.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (Z)-but-2-enedioic acid;N-prop-2-ynyl-2,3-dihydro-1H-inden-1-amine?
The IUPAC name of (Z)-but-2-enedioic acid;N-prop-2-ynyl-2,3-dihydro-1H-inden-1-amine (CID 10266058) is (Z)-but-2-enedioic acid;N-prop-2-ynyl-2,3-dihydro-1H-inden-1-amine.
What is the SMILES notation for (Z)-but-2-enedioic acid;N-prop-2-ynyl-2,3-dihydro-1H-inden-1-amine?
The canonical SMILES for (Z)-but-2-enedioic acid;N-prop-2-ynyl-2,3-dihydro-1H-inden-1-amine is C#CCNC1CCc2ccccc21.O=C(O)/C=C\C(=O)O.
What is the InChIKey of (Z)-but-2-enedioic acid;N-prop-2-ynyl-2,3-dihydro-1H-inden-1-amine?
The InChIKey is HTSJYSAHSXDNCP-BTJKTKAUSA-N. The full InChI is InChI=1S/C12H13N.C4H4O4/c1-2-9-13-12-8-7-10-5-3-4-6-11(10)12;5-3(6)1-2-4(7)8/h1,3-6,12-13H,7-9H2;1-2H,(H,5,6)(H,7,8)/b;2-1-.
What are the key properties of (Z)-but-2-enedioic acid;N-prop-2-ynyl-2,3-dihydro-1H-inden-1-amine?
(Z)-but-2-enedioic acid;N-prop-2-ynyl-2,3-dihydro-1H-inden-1-amine has a molecular weight of 287.32 g/mol, XLogP of 1.61, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-but-2-enedioic acid;N-prop-2-ynyl-2,3-dihydro-1H-inden-1-amine is sourced from PubChem (CID 10266058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).