(E)-3-(2H-azepin-5-yl)prop-2-enoic acid;lawrencium

C9H9LrNO2 — CID 143765496

IUPAC(E)-3-(2H-azepin-5-yl)prop-2-enoic acid;lawrencium
SMILESO=C(O)/C=C/C1=CC=NCC=C1.[Lr]
InChIInChI=1S/C9H9NO2.Lr/c11-9(12)4-3-8-2-1-6-10-7-5-8;/h1-5,7H,6H2,(H,11,12);/b4-3+;
InChIKeyZFXKEUHQEDGVRX-BJILWQEISA-N
MW425.18 g/mol
LogP1.19
Rot. Bonds2

About (E)-3-(2H-azepin-5-yl)prop-2-enoic acid;lawrencium

(E)-3-(2H-azepin-5-yl)prop-2-enoic acid;lawrencium (PubChem CID 143765496) has the molecular formula C9H9LrNO2 and a molecular weight of 425.18 g/mol. Its IUPAC name is (E)-3-(2H-azepin-5-yl)prop-2-enoic acid;lawrencium.

Molecular Properties

Compound Name(E)-3-(2H-azepin-5-yl)prop-2-enoic acid;lawrencium
PubChem CID143765496
Molecular FormulaC9H9LrNO2
Molecular Weight425.18 g/mol
Exact Mass425.17
IUPAC Name(E)-3-(2H-azepin-5-yl)prop-2-enoic acid;lawrencium
SMILESO=C(O)/C=C/C1=CC=NCC=C1.[Lr]
InChIInChI=1S/C9H9NO2.Lr/c11-9(12)4-3-8-2-1-6-10-7-5-8;/h1-5,7H,6H2,(H,11,12);/b4-3+;
InChIKeyZFXKEUHQEDGVRX-BJILWQEISA-N
XLogP1.19
TPSA49.66 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.18
LogP ≤ 51.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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)-3-(2H-azepin-5-yl)prop-2-enoic acid;lawrencium?
The IUPAC name of (E)-3-(2H-azepin-5-yl)prop-2-enoic acid;lawrencium (CID 143765496) is (E)-3-(2H-azepin-5-yl)prop-2-enoic acid;lawrencium.
What is the SMILES notation for (E)-3-(2H-azepin-5-yl)prop-2-enoic acid;lawrencium?
The canonical SMILES for (E)-3-(2H-azepin-5-yl)prop-2-enoic acid;lawrencium is O=C(O)/C=C/C1=CC=NCC=C1.[Lr].
What is the InChIKey of (E)-3-(2H-azepin-5-yl)prop-2-enoic acid;lawrencium?
The InChIKey is ZFXKEUHQEDGVRX-BJILWQEISA-N. The full InChI is InChI=1S/C9H9NO2.Lr/c11-9(12)4-3-8-2-1-6-10-7-5-8;/h1-5,7H,6H2,(H,11,12);/b4-3+;.
What are the key properties of (E)-3-(2H-azepin-5-yl)prop-2-enoic acid;lawrencium?
(E)-3-(2H-azepin-5-yl)prop-2-enoic acid;lawrencium has a molecular weight of 425.18 g/mol, XLogP of 1.19, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2H-azepin-5-yl)prop-2-enoic acid;lawrencium is sourced from PubChem (CID 143765496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).