(E)-but-2-enedioic acid;1-(5-chloro-3-pyridinyl)-1,4-diazepane

C14H18ClN3O4 — CID 131725809

IUPAC(E)-but-2-enedioic acid;1-(5-chloro-3-pyridinyl)-1,4-diazepane
SMILESClc1cncc(N2CCCNCC2)c1.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C10H14ClN3.C4H4O4/c11-9-6-10(8-13-7-9)14-4-1-2-12-3-5-14;5-3(6)1-2-4(7)8/h6-8,12H,1-5H2;1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyKOTJOMATMCXZOH-WLHGVMLRSA-N
MW327.77 g/mol
LogP1.25
Rot. Bonds3

About (E)-but-2-enedioic acid;1-(5-chloro-3-pyridinyl)-1,4-diazepane

(E)-but-2-enedioic acid;1-(5-chloro-3-pyridinyl)-1,4-diazepane (PubChem CID 131725809) has the molecular formula C14H18ClN3O4 and a molecular weight of 327.77 g/mol. Its IUPAC name is (E)-but-2-enedioic acid;1-(5-chloro-3-pyridinyl)-1,4-diazepane.

Molecular Properties

Compound Name(E)-but-2-enedioic acid;1-(5-chloro-3-pyridinyl)-1,4-diazepane
PubChem CID131725809
Molecular FormulaC14H18ClN3O4
Molecular Weight327.77 g/mol
Exact Mass327.10
IUPAC Name(E)-but-2-enedioic acid;1-(5-chloro-3-pyridinyl)-1,4-diazepane
SMILESClc1cncc(N2CCCNCC2)c1.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C10H14ClN3.C4H4O4/c11-9-6-10(8-13-7-9)14-4-1-2-12-3-5-14;5-3(6)1-2-4(7)8/h6-8,12H,1-5H2;1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyKOTJOMATMCXZOH-WLHGVMLRSA-N
XLogP1.25
TPSA102.76 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.77
LogP ≤ 51.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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 (E)-but-2-enedioic acid;1-(5-chloro-3-pyridinyl)-1,4-diazepane?
The IUPAC name of (E)-but-2-enedioic acid;1-(5-chloro-3-pyridinyl)-1,4-diazepane (CID 131725809) is (E)-but-2-enedioic acid;1-(5-chloro-3-pyridinyl)-1,4-diazepane.
What is the SMILES notation for (E)-but-2-enedioic acid;1-(5-chloro-3-pyridinyl)-1,4-diazepane?
The canonical SMILES for (E)-but-2-enedioic acid;1-(5-chloro-3-pyridinyl)-1,4-diazepane is Clc1cncc(N2CCCNCC2)c1.O=C(O)/C=C/C(=O)O.
What is the InChIKey of (E)-but-2-enedioic acid;1-(5-chloro-3-pyridinyl)-1,4-diazepane?
The InChIKey is KOTJOMATMCXZOH-WLHGVMLRSA-N. The full InChI is InChI=1S/C10H14ClN3.C4H4O4/c11-9-6-10(8-13-7-9)14-4-1-2-12-3-5-14;5-3(6)1-2-4(7)8/h6-8,12H,1-5H2;1-2H,(H,5,6)(H,7,8)/b;2-1+.
What are the key properties of (E)-but-2-enedioic acid;1-(5-chloro-3-pyridinyl)-1,4-diazepane?
(E)-but-2-enedioic acid;1-(5-chloro-3-pyridinyl)-1,4-diazepane has a molecular weight of 327.77 g/mol, XLogP of 1.25, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-but-2-enedioic acid;1-(5-chloro-3-pyridinyl)-1,4-diazepane is sourced from PubChem (CID 131725809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).