but-2-enedioic acid;(3-chloro-5,6-dihydrobenzo[b][1,4]benzoxazepin-6-yl)methanamine

C18H17ClN2O5 — CID 70549128

IUPACbut-2-enedioic acid;(3-chloro-5,6-dihydrobenzo[b][1,4]benzoxazepin-6-yl)methanamine
SMILESNCC1Nc2cc(Cl)ccc2Oc2ccccc21.O=C(O)C=CC(=O)O
InChIInChI=1S/C14H13ClN2O.C4H4O4/c15-9-5-6-14-11(7-9)17-12(8-16)10-3-1-2-4-13(10)18-14;5-3(6)1-2-4(7)8/h1-7,12,17H,8,16H2;1-2H,(H,5,6)(H,7,8)
InChIKeyKGBJGJSRNHBXCS-UHFFFAOYSA-N
MW376.80 g/mol
LogP3.27
Rot. Bonds3

About but-2-enedioic acid;(3-chloro-5,6-dihydrobenzo[b][1,4]benzoxazepin-6-yl)methanamine

but-2-enedioic acid;(3-chloro-5,6-dihydrobenzo[b][1,4]benzoxazepin-6-yl)methanamine (PubChem CID 70549128) has the molecular formula C18H17ClN2O5 and a molecular weight of 376.80 g/mol. Its IUPAC name is but-2-enedioic acid;(3-chloro-5,6-dihydrobenzo[b][1,4]benzoxazepin-6-yl)methanamine.

Molecular Properties

Compound Namebut-2-enedioic acid;(3-chloro-5,6-dihydrobenzo[b][1,4]benzoxazepin-6-yl)methanamine
PubChem CID70549128
Molecular FormulaC18H17ClN2O5
Molecular Weight376.80 g/mol
Exact Mass376.08
IUPAC Namebut-2-enedioic acid;(3-chloro-5,6-dihydrobenzo[b][1,4]benzoxazepin-6-yl)methanamine
SMILESNCC1Nc2cc(Cl)ccc2Oc2ccccc21.O=C(O)C=CC(=O)O
InChIInChI=1S/C14H13ClN2O.C4H4O4/c15-9-5-6-14-11(7-9)17-12(8-16)10-3-1-2-4-13(10)18-14;5-3(6)1-2-4(7)8/h1-7,12,17H,8,16H2;1-2H,(H,5,6)(H,7,8)
InChIKeyKGBJGJSRNHBXCS-UHFFFAOYSA-N
XLogP3.27
TPSA121.88 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.80
LogP ≤ 53.27
H-Bond Donors ≤ 54
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 but-2-enedioic acid;(3-chloro-5,6-dihydrobenzo[b][1,4]benzoxazepin-6-yl)methanamine?
The IUPAC name of but-2-enedioic acid;(3-chloro-5,6-dihydrobenzo[b][1,4]benzoxazepin-6-yl)methanamine (CID 70549128) is but-2-enedioic acid;(3-chloro-5,6-dihydrobenzo[b][1,4]benzoxazepin-6-yl)methanamine.
What is the SMILES notation for but-2-enedioic acid;(3-chloro-5,6-dihydrobenzo[b][1,4]benzoxazepin-6-yl)methanamine?
The canonical SMILES for but-2-enedioic acid;(3-chloro-5,6-dihydrobenzo[b][1,4]benzoxazepin-6-yl)methanamine is NCC1Nc2cc(Cl)ccc2Oc2ccccc21.O=C(O)C=CC(=O)O.
What is the InChIKey of but-2-enedioic acid;(3-chloro-5,6-dihydrobenzo[b][1,4]benzoxazepin-6-yl)methanamine?
The InChIKey is KGBJGJSRNHBXCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13ClN2O.C4H4O4/c15-9-5-6-14-11(7-9)17-12(8-16)10-3-1-2-4-13(10)18-14;5-3(6)1-2-4(7)8/h1-7,12,17H,8,16H2;1-2H,(H,5,6)(H,7,8).
What are the key properties of but-2-enedioic acid;(3-chloro-5,6-dihydrobenzo[b][1,4]benzoxazepin-6-yl)methanamine?
but-2-enedioic acid;(3-chloro-5,6-dihydrobenzo[b][1,4]benzoxazepin-6-yl)methanamine has a molecular weight of 376.80 g/mol, XLogP of 3.27, 3 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for but-2-enedioic acid;(3-chloro-5,6-dihydrobenzo[b][1,4]benzoxazepin-6-yl)methanamine is sourced from PubChem (CID 70549128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).